Dacomitinib

CovInDB Inhibitor

CI000496

Name

Dacomitinib

Molecular Formula

C₂₄H₂₅ClFN₅O₂

Molecular Weight

469.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

InChI Key

LVXJQMNHJWSHET-AATRIKPKSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1

Cocrystal structures

4I24

Molecular Weight

469.9 g/mol

Computed by RDKit

logP

4.88

Computed by ALOGPS

logS

-4.73

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

79.38 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.