4-propoxybenzimidamide hydrochloride

ID: ALA2286474

Chembl Id: CHEMBL2286474

PubChem CID: 12238510

Max Phase: Preclinical

Molecular Formula: C10H15ClN2O

Molecular Weight: 178.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(C(=N)N)cc1.Cl

Standard InChI:  InChI=1S/C10H14N2O.ClH/c1-2-7-13-9-5-3-8(4-6-9)10(11)12;/h3-6H,2,7H2,1H3,(H3,11,12);1H

Standard InChI Key:  VBLWCVVIHQWWFM-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: 178.24Molecular Weight (Monoisotopic): 178.1106AlogP: 1.76#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: 11.83CX LogP: 1.62CX LogD: -0.80
Aromatic Rings: 1Heavy Atoms: 13QED Weighted: 0.54Np Likeness Score: -0.47

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