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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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 313.79 | Molecular Weight (Monoisotopic): 313.0982 | AlogP: 3.48 | #Rotatable Bonds: 4 |
Polar Surface Area: 50.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.91 | CX LogP: 3.39 | CX LogD: 2.78 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np 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, |