1-(4-chloro-phenyl)-2-(3-ethyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-ethanone

ID: ALA440586

Chembl Id: CHEMBL440586

PubChem CID: 703050

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O

Molecular Weight: 313.79

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21

Standard InChI:  InChI=1S/C17H16ClN3O/c1-2-20-14-5-3-4-6-15(14)21(17(20)19)11-16(22)12-7-9-13(18)10-8-12/h3-10,19H,2,11H2,1H3

Standard InChI Key:  KLJMILJZTQNURS-UHFFFAOYSA-N

Associated Targets(Human)

CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LARGE1 Tbio Glycosyltransferase-like protein LARGE1 (104 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: 313.79Molecular Weight (Monoisotopic): 313.0982AlogP: 3.48#Rotatable Bonds: 4
Polar Surface Area: 50.78Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.91CX LogP: 3.39CX LogD: 2.78
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.74Np Likeness Score: -1.18

References

1. Hayes ME, Breinlinger EC, Wallace GA, Grongsaard P, Miao W, McPherson MJ, Stoffel RH, Green DW, Roth GP..  (2008)  Lead identification of 2-iminobenzimidazole antagonists of the chemokine receptor CXCR3.,  18  (7): [PMID:18337097] [10.1016/j.bmcl.2008.02.049]
2. PubChem BioAssay data set,