(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI006317
- Name
- (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
- Molecular Formula
- C27H26ClN5O2
- Molecular Weight
- 487.1775028 g/mol
- Structure
-
- IUPAC Name
- (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
- InChI
- InChI=1S/C27H26ClN5O2/c28-21-4-6-23(7-5-21)35-24-3-1-2-18(12-24)15-32-16-20-9-11-33(25(20)17-32)27(34)31-22-13-19-8-10-29-26(19)30-14-22/h1-8,10,12-14,20,25H,9,11,15-17H2,(H,29,30)(H,31,34)/t20-,25+/m1/s1
- InChI Key
- ARUQCKNGVHYZSN-NLFFAJNJSA-N
- Canonical SMILES
- O=C(Nc1cnc2[nH]ccc2c1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
487.1775028 g/mol
Computed by RDKit
- logP
-
5.231
Computed by ALOGPS
- logS
-
-5.812
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
73.49 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.