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ID: ALA4778736
Max Phase: Preclinical
Molecular Formula: C23H26N2O3
Molecular Weight: 378.47
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
Standard InChI: InChI=1S/C23H26N2O3/c1-15-4-3-5-16(12-15)13-22-24-20-14-19(10-11-21(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: OJYFETIOPQLONV-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
Properties Molecular Weight: 378.47Molecular Weight (Monoisotopic): 378.1943AlogP: 4.49#Rotatable Bonds: 5Polar Surface Area: 64.35Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.20CX Basic pKa: 5.97CX LogP: 3.37CX LogD: 2.04Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.71Np Likeness Score: -0.80
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 ]
