(E)-N-[4-[[1-(benzenesulfonyl)indol-5-yl]amino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002455

Name

(E)-N-[4-[[1-(benzenesulfonyl)indol-5-yl]amino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₂H₃₀N₆O₄S

Molecular Weight

594.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[[1-(benzenesulfonyl)indol-5-yl]amino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C32H30N6O4S/c1-4-42-30-19-27-26(18-28(30)36-31(39)11-8-15-37(2)3)32(23(20-33)21-34-27)35-24-12-13-29-22(17-24)14-16-38(29)43(40,41)25-9-6-5-7-10-25/h5-14,16-19,21H,4,15H2,1-3H3,(H,34,35)(H,36,39)/b11-8+

InChI Key

PCAULTNLFAMHON-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

594.2 g/mol

Computed by RDKit

logP

4.45

Computed by ALOGPS

logS

-4.6

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

129.35 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.