Jak3-IN-1

CovInDB Inhibitor

CI001558

Name

Jak3-IN-1

Molecular Formula

C₂₆H₃₀ClN₇O₂

Molecular Weight

508 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

InChI

InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)

InChI Key

UGXCBYVBIJACEK-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1

Cocrystal structures

4Z16

Molecular Weight

508 g/mol

Computed by RDKit

logP

4.54

Computed by ALOGPS

logS

-4.53

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

94.65 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.