(7S)-7-(1-but-2-ynoyl-4-piperidyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008328
- Name
- (7S)-7-(1-but-2-ynoyl-4-piperidyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C28H29N5O3
- Molecular Weight
- 483.2270398 g/mol
- Structure
-
- IUPAC Name
- (7S)-7-(1-but-2-ynoyl-4-piperidyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C28H29N5O3/c1-2-6-24(34)32-17-14-19(15-18-32)23-13-16-30-28-25(27(29)35)26(31-33(23)28)20-9-11-22(12-10-20)36-21-7-4-3-5-8-21/h3-5,7-12,19,23,30H,13-18H2,1H3,(H2,29,35)/t23-/m0/s1
- InChI Key
- HJAUUHMYFPHMCT-QHCPKHFHSA-N
- Canonical SMILES
- CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
483.2270398 g/mol
Computed by RDKit
- logP
-
4.22
Computed by ALOGPS
- logS
-
-4.63
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
102.48 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.