(4-aminophenyl) N-[4-(guanidinomethyl)phenyl]carbamate

Inhibitor information

CovInDB Inhibitor
CI005436
Name
(4-aminophenyl) N-[4-(guanidinomethyl)phenyl]carbamate
Molecular Formula
C15H17N5O2
Molecular Weight
299.1382248 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(4-aminophenyl) N-[4-(guanidinomethyl)phenyl]carbamate
InChI
InChI=1S/C15H17N5O2/c16-11-3-7-13(8-4-11)22-15(21)20-12-5-1-10(2-6-12)9-19-14(17)18/h1-8H,9,16H2,(H,20,21)(H4,17,18,19)
InChI Key
WBIVETMRIUVCQZ-UHFFFAOYSA-N
Canonical SMILES
N=C(N)NCc1ccc(NC(=O)Oc2ccc(N)cc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

299.1382248 g/mol

Computed by RDKit

logP

0.735

Computed by ALOGPS

logS

-3.057

Computed by ALOGPS

Heavy Atom Count

22

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

126.25 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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ZC1067293

Similarity Score: 0.60

ZC1067400

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.