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

CovInDB Inhibitor

CI004019

Name

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

Molecular Formula

C₃₂H₃₄N₆O₂

Molecular Weight

534.27 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-[[5-(2-naphthyl)-1H-indazol-3-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36)

InChI Key

QPNXLQHAJUTVIF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

534.27 g/mol

Computed by RDKit

logP

5.9

Computed by ALOGPS

logS

-5.22

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

85.52 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.