2-(4-methoxy-1-methyl-indol-6-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008325
- Name
- 2-(4-methoxy-1-methyl-indol-6-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C25H30N6O3
- Molecular Weight
- 462.2379388 g/mol
- Structure
-
- IUPAC Name
- 2-(4-methoxy-1-methyl-indol-6-yl)-7-(1-prop-2-enoyl-4-piperidyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C25H30N6O3/c1-4-21(32)30-11-6-15(7-12-30)18-5-9-27-25-22(24(26)33)23(28-31(18)25)16-13-19-17(8-10-29(19)2)20(14-16)34-3/h4,8,10,13-15,18,27H,1,5-7,9,11-12H2,2-3H3,(H2,26,33)
- InChI Key
- WJZXXTJGPNFBSX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccn(C)c5c4)nn32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.2379388 g/mol
Computed by RDKit
- logP
-
2.2
Computed by ALOGPS
- logS
-
-3.34
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
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
107.41 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.