1-[(3R)-3-[4-amino-3-[1-(5-bromo-2-hydroxy-phenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI007937
Name
1-[(3R)-3-[4-amino-3-[1-(5-bromo-2-hydroxy-phenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Molecular Formula
C21H20BrN9O2
Molecular Weight
509.092333 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[(3R)-3-[4-amino-3-[1-(5-bromo-2-hydroxy-phenyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
InChI
InChI=1S/C21H20BrN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-8-12(22)5-6-16(15)32/h2,5-6,8,10-11,13,32H,1,3-4,7,9H2,(H2,23,24,25)/t13-/m1/s1
InChI Key
UBHLHPSNEOTFKI-CYBMUJFWSA-N
Canonical SMILES
C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4cc(Br)ccc4O)nn3)c3c(N)ncnc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

509.092333 g/mol

Computed by RDKit

logP

2.11

Computed by ALOGPS

logS

-3.2

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

140.87 Å2

Computed by RDKit



3D Structure



targets

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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.