(3aR,6aS)-N-(4-chloroisoxazol-3-yl)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

Inhibitor information

CovInDB Inhibitor
CI006326
Name
(3aR,6aS)-N-(4-chloroisoxazol-3-yl)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
Molecular Formula
C23H22Cl2N4O3
Molecular Weight
472.1068959 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(3aR,6aS)-N-(4-chloroisoxazol-3-yl)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
InChI
InChI=1S/C23H22Cl2N4O3/c24-18-4-6-19(7-5-18)32-20-3-1-2-15(8-20)9-28-10-16-12-29(13-17(16)11-28)23(30)26-22-21(25)14-31-27-22/h1-8,14,16-17H,9-13H2,(H,26,27,30)/t16-,17+
InChI Key
RQDZBCOQVHZVNG-CALCHBBNSA-N
Canonical SMILES
O=C(Nc1nocc1Cl)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

472.1068959 g/mol

Computed by RDKit

logP

4.562

Computed by ALOGPS

logS

-5.018

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

5

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

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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.