2-(4-bromo-3-chloro-5-methoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008301
- Name
- 2-(4-bromo-3-chloro-5-methoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C22H25BrClN5O3
- Molecular Weight
- 521.0829294 g/mol
- Structure
-
- IUPAC Name
- 2-(4-bromo-3-chloro-5-methoxy-phenyl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C22H25BrClN5O3/c1-3-17(30)28-8-5-12(6-9-28)15-4-7-26-22-18(21(25)31)20(27-29(15)22)13-10-14(24)19(23)16(11-13)32-2/h3,10-12,15,26H,1,4-9H2,2H3,(H2,25,31)
- InChI Key
- ZMCYWNHBOFVQPF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(OC)c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
521.0829294 g/mol
Computed by RDKit
- logP
-
3.11
Computed by ALOGPS
- logS
-
-4.43
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
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.