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

Inhibitor information

CovInDB Inhibitor
CI006310
Name
(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazol-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
Molecular Formula
C23H23ClN4O3
Molecular Weight
438.1458683 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-isoxazol-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
InChI
InChI=1S/C23H23ClN4O3/c24-19-4-6-20(7-5-19)31-21-3-1-2-16(10-21)11-27-12-17-14-28(15-18(17)13-27)23(29)25-22-8-9-30-26-22/h1-10,17-18H,11-15H2,(H,25,26,29)/t17-,18+
InChI Key
IMOUQEWUXBVCKU-HDICACEKSA-N
Canonical SMILES
O=C(Nc1ccon1)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

438.1458683 g/mol

Computed by RDKit

logP

4.331

Computed by ALOGPS

logS

-4.766

Computed by ALOGPS

Heavy Atom Count

31

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.