4-(2,4-dichlorobenzyloxy)benzimidamide hydrochloride

ID: ALA2286482

Chembl Id: CHEMBL2286482

PubChem CID: 76309163

Max Phase: Preclinical

Molecular Formula: C14H13Cl3N2O

Molecular Weight: 295.17

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C14H12Cl2N2O.ClH/c15-11-4-1-10(13(16)7-11)8-19-12-5-2-9(3-6-12)14(17)18;/h1-7H,8H2,(H3,17,18);1H

Standard InChI Key:  SUCXXLPGTWNZIQ-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: 295.17Molecular Weight (Monoisotopic): 294.0327AlogP: 3.86#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: 3.67CX LogD: 1.26
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.66Np Likeness Score: -0.99

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