(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(1,4,7-trioxa-10-azacyclododec-10-yl)but-2-enamide

CovInDB Inhibitor

CI002462

Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(1,4,7-trioxa-10-azacyclododec-10-yl)but-2-enamide

Molecular Formula

C₃₇H₄₀ClN₅O₆

Molecular Weight

685.27 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(1,4,7-trioxa-10-azacyclododec-10-yl)but-2-enamide

InChI

InChI=1S/C37H40ClN5O6/c1-2-48-35-23-32-30(22-33(35)42-36(44)9-6-12-43-13-15-45-17-19-47-20-18-46-16-14-43)37(28(24-39)25-40-32)41-29-10-11-34(31(38)21-29)49-26-27-7-4-3-5-8-27/h3-11,21-23,25H,2,12-20,26H2,1H3,(H,40,41)(H,42,44)/b9-6+

InChI Key

HBFLTOMPSWKWMR-RMKNXTFCSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCCOCCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

685.27 g/mol

Computed by RDKit

logP

5.58

Computed by ALOGPS

logS

-5.14

Computed by ALOGPS

Heavy Atom Count

49

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

127.2 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.