Benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

Inhibitor information

CovInDB Inhibitor
CI001106
Name
Benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
Molecular Formula
C23H25N3O5S
Molecular Weight
455.5 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
benzyl5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
InChI
InChI=1S/C23H25N3O5S/c1-2-22(27)24-20-8-10-21(11-9-20)32(29,30)26-14-18-12-25(13-19(18)15-26)23(28)31-16-17-6-4-3-5-7-17/h2-11,18-19H,1,12-16H2,(H,24,27)
InChI Key
MYULBZNAQWBTNR-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CN(C(=O)OCc4ccccc4)CC3C2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

455.5 g/mol

Computed by RDKit

logP

1.96

Computed by ALOGPS

logS

-4.1

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

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

96.02 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC654653

Similarity Score: 0.53

ZC2021624

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.