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(1s,4s)-4-[3-methyl-2-(m-tolylmethyl)benzimidazol-5-yl]oxycyclohexanecarboxylic acid ID: ALA4785177
Chembl Id: CHEMBL4785177
PubChem CID: 162666386
Max Phase: Preclinical
Molecular Formula: C23H26N2O3
Molecular Weight: 378.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(Cc2nc3ccc(O[C@H]4CC[C@@H](C(=O)O)CC4)cc3n2C)c1
Standard InChI: InChI=1S/C23H26N2O3/c1-15-4-3-5-16(12-15)13-22-24-20-11-10-19(14-21(20)25(22)2)28-18-8-6-17(7-9-18)23(26)27/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H,26,27)/t17-,18+
Standard InChI Key: HXAWAEVQYYUSNX-HDICACEKSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 378.47Molecular Weight (Monoisotopic): 378.1943AlogP: 4.49#Rotatable Bonds: 5Polar Surface Area: 64.35Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.19CX Basic pKa: 5.81CX LogP: 3.42CX LogD: 1.98Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.71Np Likeness Score: -0.72
References 1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T. (2021) Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors., 33 [PMID:33285268 ] [10.1016/j.bmcl.2020.127722 ]