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

Inhibitor information

CovInDB Inhibitor
CI001325
Name
3-[4-Amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
Molecular Formula
C31H36N8O2
Molecular Weight
552.7 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]-3-piperidyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isopropylphenyl)benzamide
InChI
InChI=1S/C31H36N8O2/c1-20(2)21-11-13-24(14-12-21)36-31(41)23-8-4-7-22(17-23)28-27-29(32)34-19-35-30(27)39(37-28)25-9-6-16-38(18-25)26(40)10-5-15-33-3/h4-5,7-8,10-14,17,19-20,25,33H,6,9,15-16,18H2,1-3H3,(H,36,41)(H2,32,34,35)/b10-5+/t25-/m1/s1
InChI Key
PQYJWNQBPIODIS-VIDGFWFCSA-N
Canonical SMILES
CNC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

552.7 g/mol

Computed by RDKit

logP

3.18

Computed by ALOGPS

logS

-4.91

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

131.06 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

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ZC2267506

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Similar Natural compounds

No similar natural compounds found for this inhibitor.