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Wnt pathway inhibitor 2

PubChem CID
90301078
Structure
Wnt pathway inhibitor 2_small.png
Wnt pathway inhibitor 2_3D_Structure.png
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
Dates
  • Create:
    2015-02-13
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Wnt pathway inhibitor 2.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.2 InChI

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)

2.1.3 InChIKey

BUCIVAHDHKFRLG-QLBXQKMFSA-L
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

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)

2.2 Molecular Formula

C32H32N7Na2O7P
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS