(3aS,7aS)-N-(1,2-benzoxazol-3-yl)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006323
- Name
- (3aS,7aS)-N-(1,2-benzoxazol-3-yl)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
- Molecular Formula
- C28H27ClN4O3
- Molecular Weight
- 502.1771684 g/mol
- Structure
-
- IUPAC Name
- (3aS,7aS)-N-(1,2-benzoxazol-3-yl)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
- InChI
- InChI=1S/C28H27ClN4O3/c29-22-8-10-23(11-9-22)35-24-5-3-4-19(14-24)15-32-16-20-12-13-33(18-21(20)17-32)28(34)30-27-25-6-1-2-7-26(25)36-31-27/h1-11,14,20-21H,12-13,15-18H2,(H,30,31,34)/t20-,21+/m1/s1
- InChI Key
- MOUCUAYJEYWMLT-RTWAWAEBSA-N
- Canonical SMILES
- O=C(Nc1noc2ccccc12)N1CC[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
-
502.1771684 g/mol
Computed by RDKit
- logP
-
5.359
Computed by ALOGPS
- logS
-
-5.874
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
70.84 Å2
Computed by RDKit
3D Structure
targets
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.