4-(benzyloxy)benzimidamide hydrochloride

ID: ALA2286481

Chembl Id: CHEMBL2286481

Cas Number: 57928-60-6

PubChem CID: 11242483

Max Phase: Preclinical

Molecular Formula: C14H15ClN2O

Molecular Weight: 226.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C14H14N2O.ClH/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;/h1-9H,10H2,(H3,15,16);1H

Standard InChI Key:  YYXKRNUJMKSJMF-UHFFFAOYSA-N

Associated Targets(non-human)

Ketol-acid reductoisomerase, chloroplastic (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 226.28Molecular Weight (Monoisotopic): 226.1106AlogP: 2.55#Rotatable Bonds: 4
Polar Surface Area: 59.10Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 11.82CX LogP: 2.46CX LogD: 0.05
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.62Np Likeness Score: -0.41

References

1. Wang BL, Li YH, Wang JG, Ma Y, Li ZM.  (2008)  Molecular design, synthesis and biological activities of amidines as new ketol-acid reductoisomerase inhibitors,  19  (6): [10.1016/j.cclet.2008.04.009]

Source