2-(3-chloro-4-phenoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008294
- Name
- 2-(3-chloro-4-phenoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C27H28ClN5O3
- Molecular Weight
- 505.1880674 g/mol
- Structure
-
- IUPAC Name
- 2-(3-chloro-4-phenoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C27H28ClN5O3/c1-2-23(34)32-14-11-17(12-15-32)21-10-13-30-27-24(26(29)35)25(31-33(21)27)18-8-9-22(20(28)16-18)36-19-6-4-3-5-7-19/h2-9,16-17,21,30H,1,10-15H2,(H2,29,35)
- InChI Key
- MODKQWIWLUEOCI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(Cl)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
505.1880674 g/mol
Computed by RDKit
- logP
-
3.94
Computed by ALOGPS
- logS
-
-5.03
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
-
6
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.