4-(hexyloxy)benzimidamide hydrochloride

ID: ALA2286478

Chembl Id: CHEMBL2286478

PubChem CID: 12238501

Max Phase: Preclinical

Molecular Formula: C13H21ClN2O

Molecular Weight: 220.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCOc1ccc(C(=N)N)cc1.Cl

Standard InChI:  InChI=1S/C13H20N2O.ClH/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;/h6-9H,2-5,10H2,1H3,(H3,14,15);1H

Standard InChI Key:  ZBOKEVFJYLXVJQ-UHFFFAOYSA-N

Associated Targets(non-human)

Echinochloa crus-galli (3685 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brassica napus (1186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 220.32Molecular Weight (Monoisotopic): 220.1576AlogP: 2.93#Rotatable Bonds: 7
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: 2.95CX LogD: 0.54
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.42Np Likeness Score: -0.14

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