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4-(heptyloxy)benzimidamide hydrochloride ID: ALA2286479
Chembl Id: CHEMBL2286479
PubChem CID: 12238503
Max Phase: Preclinical
Molecular Formula: C14H23ClN2O
Molecular Weight: 234.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCOc1ccc(C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C14H22N2O.ClH/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16;/h7-10H,2-6,11H2,1H3,(H3,15,16);1H
Standard InChI Key: OCMLGWLWXWCGFC-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 234.34Molecular Weight (Monoisotopic): 234.1732AlogP: 3.32#Rotatable Bonds: 8Polar 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: 3.39CX LogD: 0.98Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.41Np Likeness Score: -0.13
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 ]