N-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[6-(1-methylindol-3-yl)-1H-indazol-3-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004099

Name

N-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[6-(1-methylindol-3-yl)-1H-indazol-3-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₃₁H₃₅N₇O₂

Molecular Weight

537.29 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[6-(1-methylindol-3-yl)-1H-indazol-3-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C31H35N7O2/c1-7-30(39)32-25-17-26(29(40-6)18-28(25)37(4)15-14-36(2)3)33-31-22-13-12-20(16-24(22)34-35-31)23-19-38(5)27-11-9-8-10-21(23)27/h7-13,16-19H,1,14-15H2,2-6H3,(H,32,39)(H2,33,34,35)

InChI Key

FOYVLGNZQPYXSS-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cn(C)c5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

537.29 g/mol

Computed by RDKit

logP

5.28

Computed by ALOGPS

logS

-4.77

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

90.45 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.