Timcodar
PubChem CID
9811664
Structure
Molecular Formula
Synonyms
- Timcodar
- 179033-51-3
- vx-853
- Timcodar [INN]
- VX853
Molecular Weight
749.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-25
- Modify:2024-12-28
Description
Timcodar has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.
TIMCODAR is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(2S)-N-benzyl-3-(4-chlorophenyl)-N-(1,5-dipyridin-4-ylpentan-3-yl)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MQSMWZHHUGSULF-QNGWXLTQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CN([C@@H](CC1=CC=C(C=C1)Cl)C(=O)N(CC2=CC=CC=C2)C(CCC3=CC=NC=C3)CCC4=CC=NC=C4)C(=O)C(=O)C5=CC(=C(C(=C5)OC)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C43H45ClN4O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
179033-51-3
190454-58-1
- timcodar
- timcodar dimesylate
- VX 853
- VX-853
- VX853 cpd
- Timcodar
- 179033-51-3
- vx-853
- Timcodar [INN]
- VX853
- VX 853
- UNII-U141W322WZ
- U141W322WZ
- (2S)-N-benzyl-3-(4-chlorophenyl)-N-(1,5-dipyridin-4-ylpentan-3-yl)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanamide
- TIMCODAR [WHO-DD]
- (S)-N-benzyl-3-(4-chlorophenyl)-N-(1,5-di(pyridin-4-yl)pentan-3-yl)-2-(N-methyl-2-oxo-2-(3,4,5-trimethoxyphenyl)acetamido)propanamide.
- (S)-N-BENZYL-P-CHLORO-.ALPHA.-(N-METHYL-2-(3,4,5-TRIMETHOXYPHENYL)GLYOXYLAMIDO)-N-(3-(4-PYRIDYL)-1-(2-(4-PYRIDYL)ETHYL)PROPYL)HYDROCINNAMAMIDE
- (S)-N-Benzyl-p-chloro-alpha-(N-methyl-2-(3,4,5-trimethoxyphenyl)glyoxylamido)-N-(3-(4-pyridyl)-1-(2-(4-pyridyl)ethyl)propyl)hydrocinnamamide
- Benzenepropanamide, 4-chloro-alpha-(methyl(oxo(3,4,5-trimethoxyphenyl)acetyl)amino)-N-(phenylmethyl)-N-(3-(4-pyridinyl)-1-(2-(4-pyridinyl)ethyl)propyl)-, (S)-
- timcodarum
- (2S)-N-benzyl-3-(4-chlorophenyl)-N-(1,5-dipyridin-4-ylpentan-3-yl)-2-(methyl-(2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl)amino)propanamide
- (2S)-N-benzyl-N-(1,5-bis(pyridin-4-yl)pentan-3-yl)-3-(4-chlorophenyl)-2-(N-methyl-2-oxo-2-(3,4,5-trimethoxyphenyl)acetamido)propanamide
- (2S)-N-benzyl-N-[1,5-bis(pyridin-4-yl)pentan-3-yl]-3-(4-chlorophenyl)-2-[N-methyl-2-oxo-2-(3,4,5-trimethoxyphenyl)acetamido]propanamide
- VX853 cpd
- SCHEMBL3673444
- CHEMBL2059028
- GTPL10868
- DTXSID80870142
- BDBM50388313
- DB12761
- HY-13766
- NS00070390
- Q27290544
- N-Benzyl-4-chloro-N-[1,5-di(pyridin-4-yl)pentan-3-yl]-Nalpha-methyl-Nalpha-[oxo(3,4,5-trimethoxyphenyl)acetyl]phenylalaninamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
749.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
748.3027629 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
748.3027629 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
111Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MQSMWZHHUGSULF-QNGWXLTQSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use
- EPA DSSToxN-Benzyl-4-chloro-N-[1,5-di(pyridin-4-yl)pentan-3-yl]-Nalpha-methyl-Nalpha-[oxo(3,4,5-trimethoxyphenyl)acetyl]phenylalaninamidehttps://comptox.epa.gov/dashboard/DTXSID80870142CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ClinicalTrials.govLICENSEThe ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licence
- Metabolomics Workbench
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/TimcodarNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Springer Nature
- Wikidata
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389247690https://pubchem.ncbi.nlm.nih.gov/substance/389247690
- NCBI
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