3-guanidinopropyl 4-guanidinobenzoate

Inhibitor information

CovInDB Inhibitor
CI005427
Name
3-guanidinopropyl 4-guanidinobenzoate
Molecular Formula
C12H18N6O2
Molecular Weight
278.1491238 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-guanidinopropyl 4-guanidinobenzoate
InChI
InChI=1S/C12H18N6O2/c13-11(14)17-6-1-7-20-10(19)8-2-4-9(5-3-8)18-12(15)16/h2-5H,1,6-7H2,(H4,13,14,17)(H4,15,16,18)
InChI Key
GPOYOBOURQLEKM-UHFFFAOYSA-N
Canonical SMILES
N=C(N)NCCCOC(=O)c1ccc(NC(=N)N)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

278.1491238 g/mol

Computed by RDKit

logP

-0.682

Computed by ALOGPS

logS

-2.758

Computed by ALOGPS

Heavy Atom Count

20

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

6

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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.