(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-methyl-3-pyridyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006329
- Name
- (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-methyl-3-pyridyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
- Molecular Formula
- C26H27ClN4O2
- Molecular Weight
- 462.1822538 g/mol
- Structure
-
- IUPAC Name
- (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-methyl-3-pyridyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
- InChI
- InChI=1S/C26H27ClN4O2/c1-18-9-10-28-12-25(18)29-26(32)31-16-20-14-30(15-21(20)17-31)13-19-3-2-4-24(11-19)33-23-7-5-22(27)6-8-23/h2-12,20-21H,13-17H2,1H3,(H,29,32)/t20-,21+
- InChI Key
- KAPKEWQQYSQOHC-OYRHEFFESA-N
- Canonical SMILES
- Cc1ccncc1NC(=O)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
462.1822538 g/mol
Computed by RDKit
- logP
-
4.73
Computed by ALOGPS
- logS
-
-4.316
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
57.7 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.