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

Inhibitor information

CovInDB Inhibitor
CI006312
Name
(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-methoxy-3-pyridyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
Molecular Formula
C26H27ClN4O3
Molecular Weight
478.1771684 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-methoxy-3-pyridyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
InChI
InChI=1S/C26H27ClN4O3/c1-33-25-9-10-28-12-24(25)29-26(32)31-16-19-14-30(15-20(19)17-31)13-18-3-2-4-23(11-18)34-22-7-5-21(27)6-8-22/h2-12,19-20H,13-17H2,1H3,(H,29,32)/t19-,20+
InChI Key
FZLWCZPNESZICM-BGYRXZFFSA-N
Canonical SMILES
COc1ccncc1NC(=O)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

478.1771684 g/mol

Computed by RDKit

logP

4.498

Computed by ALOGPS

logS

-4.518

Computed by ALOGPS

Heavy Atom Count

34

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

6

Computed by RDKit

Topological Polar Surface Area

66.93 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


Similar compounds in Virtual Screening library

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ZC1892951

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.