Wnt pathway inhibitor 2
PubChem CID
90301078
Structure
Molecular Formula
Synonyms
- 1144043-83-3
- Wnt pathway inhibitor 2
- disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
- SCHEMBL15900006
- DA-59213
Molecular Weight
703.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2015-02-13
- Modify:2024-12-07
Chemical Structure Depiction
3D Conformer of Parent
disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C32H34N7O7P.2Na/c1-2-15-37-21-29(40)38-27(16-22-11-13-26(14-12-22)46-47(43,44)45)31(41)36(19-25-10-6-9-24-18-34-35-30(24)25)20-28(38)39(37)32(42)33-17-23-7-4-3-5-8-23;;/h2-14,18,27-28H,1,15-17,19-21H2,(H,33,42)(H,34,35)(H2,43,44,45);;/q;2*+1/p-2/t27-,28-;;/m0../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
BUCIVAHDHKFRLG-QLBXQKMFSA-L
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C=CCN1CC(=O)N2[C@@H](N1C(=O)NCC3=CC=CC=C3)CN(C(=O)[C@@H]2CC4=CC=C(C=C4)OP(=O)([O-])[O-])CC5=CC=CC6=C5NN=C6.[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C32H32N7Na2O7P
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
703.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
703.18962195 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
703.18962195 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
177Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1180
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)
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Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS