4-guanidinobutyl 4-guanidinobenzoate

Inhibitor information

CovInDB Inhibitor
CI005428
Name
4-guanidinobutyl 4-guanidinobenzoate
Molecular Formula
C13H20N6O2
Molecular Weight
292.1647739 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-guanidinobutyl 4-guanidinobenzoate
InChI
InChI=1S/C13H20N6O2/c14-12(15)18-7-1-2-8-21-11(20)9-3-5-10(6-4-9)19-13(16)17/h3-6H,1-2,7-8H2,(H4,14,15,18)(H4,16,17,19)
InChI Key
WJCTVLQRCJUVAP-UHFFFAOYSA-N
Canonical SMILES
N=C(N)NCCCCOC(=O)c1ccc(NC(=N)N)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

292.1647739 g/mol

Computed by RDKit

logP

-0.439

Computed by ALOGPS

logS

-2.83

Computed by ALOGPS

Heavy Atom Count

21

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

150.1 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

ZC654664

Similarity Score: 0.58

ZC111437

Similarity Score: 0.56

ZC2162357

Similarity Score: 0.55

ZC435325

Similarity Score: 0.52

ZC492626

Similarity Score: 0.52

ZC1661449

Similarity Score: 0.52

ZC1730051

Similarity Score: 0.52

ZC2964458

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.