3-[4-Amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

Inhibitor information

CovInDB Inhibitor
CI001321
Name
3-[4-Amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
Molecular Formula
C34H41N9O2
Molecular Weight
607.7 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isopropylphenyl)benzamide
InChI
InChI=1S/C34H41N9O2/c1-23(2)24-10-12-27(13-11-24)39-34(45)26-7-3-6-25(20-26)31-30-32(35)37-22-38-33(30)43(40-31)28-8-4-17-42(21-28)29(44)9-5-16-41-18-14-36-15-19-41/h3,5-7,9-13,20,22-23,28,36H,4,8,14-19,21H2,1-2H3,(H,39,45)(H2,35,37,38)/b9-5+/t28-/m1/s1
InChI Key
LPJKMUHMDOACCC-LZABFTAWSA-N
Canonical SMILES
CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCNCC5)C4)c4ncnc(N)c34)c2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

607.7 g/mol

Computed by RDKit

logP

2.82

Computed by ALOGPS

logS

-4.78

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

134.3 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC3404089

Similarity Score: 0.66

ZC3528858

Similarity Score: 0.66

ZC2267506

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.