methyl1-[(E)-4-[[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]amino]-4-oxo-but-2-enyl]aziridine-2-carboxylate

CovInDB Inhibitor

CI002446

Name

methyl1-[(E)-4-[[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]amino]-4-oxo-but-2-enyl]aziridine-2-carboxylate

Molecular Formula

C₃₃H₃₀ClN₅O₅

Molecular Weight

611.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

methyl1-[(E)-4-[[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]amino]-4-oxo-but-2-enyl]aziridine-2-carboxylate

InChI

InChI=1S/C33H30ClN5O5/c1-3-43-30-16-26-24(15-27(30)38-31(40)10-7-13-39-19-28(39)33(41)42-2)32(22(17-35)18-36-26)37-23-11-12-29(25(34)14-23)44-20-21-8-5-4-6-9-21/h4-12,14-16,18,28H,3,13,19-20H2,1-2H3,(H,36,37)(H,38,40)/b10-7+

InChI Key

UCDGCUOHOAAMOX-JXMROGBWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC1C(=O)OC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

611.19 g/mol

Computed by RDKit

logP

5.51

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

44

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

12

Computed by RDKit

Topological Polar Surface Area

125.58 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.