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

CovInDB Inhibitor

CI004002

Name

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

Molecular Formula

C₃₁H₃₃N₇O₂

Molecular Weight

535.27 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H33N7O2/c1-6-30(39)33-26-16-27(29(40-5)17-28(26)38(4)14-13-37(2)3)34-31-23-12-11-20(15-25(23)35-36-31)24-19-32-18-21-9-7-8-10-22(21)24/h6-12,15-19H,1,13-14H2,2-5H3,(H,33,39)(H2,34,35,36)

InChI Key

ZRWOOYPSMKDYEZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cncc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

535.27 g/mol

Computed by RDKit

logP

5.16

Computed by ALOGPS

logS

-4.89

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

98.41 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.