1-[(3S)-3-[4-amino-3-(2-methyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008331
- Name
- 1-[(3S)-3-[4-amino-3-(2-methyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C26H26N6O2
- Molecular Weight
- 454.2117241 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-3-[4-amino-3-(2-methyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C26H26N6O2/c1-3-22(33)31-13-7-8-18(15-31)32-26-23(25(27)28-16-29-26)24(30-32)21-12-11-20(14-17(21)2)34-19-9-5-4-6-10-19/h3-6,9-12,14,16,18H,1,7-8,13,15H2,2H3,(H2,27,28,29)/t18-/m0/s1
- InChI Key
- BJMXICGJKUALLN-SFHVURJKSA-N
- Canonical SMILES
- C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
454.2117241 g/mol
Computed by RDKit
- logP
-
3.82
Computed by ALOGPS
- logS
-
-4.56
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
99.16 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.