1-[(3aR,6aS)-2-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI004257
- Name
- 1-[(3aR,6aS)-2-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
- Molecular Formula
- C21H27N9O
- Molecular Weight
- 421.23 g/mol
- Structure
-
- IUPAC Name
- 1-[(3aR,6aS)-2-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
- InChI
- InChI=1S/C21H27N9O/c1-5-17(31)28-7-14-9-29(10-15(14)8-28)21-25-19(24-16-6-23-27(4)11-16)18-20(26-21)30(12-22-18)13(2)3/h5-6,11-15H,1,7-10H2,2-4H3,(H,24,25,26)/t14-,15+
- InChI Key
- VLUFVWDZAMAWPX-GASCZTMLSA-N
- Canonical SMILES
- C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
421.23 g/mol
Computed by RDKit
- logP
-
2.4
Computed by ALOGPS
- logS
-
-2.65
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
97 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.