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6-n-Pent-1-yl-2-naphthoic acid ID: ALA4467653
Chembl Id: CHEMBL4467653
PubChem CID: 22765510
Max Phase: Preclinical
Molecular Formula: C16H18O2
Molecular Weight: 242.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCc1ccc2cc(C(=O)O)ccc2c1
Standard InChI: InChI=1S/C16H18O2/c1-2-3-4-5-12-6-7-14-11-15(16(17)18)9-8-13(14)10-12/h6-11H,2-5H2,1H3,(H,17,18)
Standard InChI Key: VKNDODSBNIPGNL-UHFFFAOYSA-N
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: 242.32Molecular Weight (Monoisotopic): 242.1307AlogP: 4.27#Rotatable Bonds: 5Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.99CX Basic pKa: ┄CX LogP: 4.91CX LogD: 1.75Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.79Np Likeness Score: 0.16
References 1. Irvine MW, Fang G, Sapkota K, Burnell ES, Volianskis A, Costa BM, Culley G, Collingridge GL, Monaghan DT, Jane DE.. (2019) Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid., 164 [PMID:30622023 ] [10.1016/j.ejmech.2018.12.054 ]
