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ID: ALA5198222
Max Phase: Preclinical
Molecular Formula: C18H21NO3
Molecular Weight: 299.37
Associated Items:
Representations Canonical SMILES: CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C18H21NO3/c1-18(2,3)15-6-4-5-7-16(15)22-12-17(21)19-13-8-10-14(20)11-9-13/h4-11,20H,12H2,1-3H3,(H,19,21)
Standard InChI Key: RUNXUUCDTNJFME-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 299.37Molecular Weight (Monoisotopic): 299.1521AlogP: 3.71#Rotatable Bonds: 4Polar Surface Area: 58.56Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.44CX Basic pKa: CX LogP: 3.97CX LogD: 3.97Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.85Np Likeness Score: -1.18
References 1. Wang L, Liu M, Zu Y, Yao H, Wu C, Zhang R, Ma W, Lu H, Xi S, Liu Y, Hua L, Wang G, Tang Y.. (2022) Optimization of NAMPT activators to achieve in vivo neuroprotective efficacy., 236 [PMID:35385807 ] [10.1016/j.ejmech.2022.114260 ]
