(4-aminophenyl) 4-guanidinobenzoate

Inhibitor information

CovInDB Inhibitor
CI005429
Name
(4-aminophenyl) 4-guanidinobenzoate
Molecular Formula
C14H14N4O2
Molecular Weight
270.1116757 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-aminophenyl) 4-guanidinobenzoate
InChI
InChI=1S/C14H14N4O2/c15-10-3-7-12(8-4-10)20-13(19)9-1-5-11(6-2-9)18-14(16)17/h1-8H,15H2,(H4,16,17,18)
InChI Key
DMWLCBSJFMTCMX-UHFFFAOYSA-N
Canonical SMILES
N=C(N)Nc1ccc(C(=O)Oc2ccc(N)cc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

270.1116757 g/mol

Computed by RDKit

logP

1.405

Computed by ALOGPS

logS

-3.071

Computed by ALOGPS

Heavy Atom Count

20

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

114.22 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

  Download

ZC628853

Similarity Score: 0.62

ZC1188278

Similarity Score: 0.59

ZC1932258

Similarity Score: 0.59

ZC856745

Similarity Score: 0.53

ZC1067293

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.