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ID: ALA4547830
Max Phase: Preclinical
Molecular Formula: C23H18FN3O2
Molecular Weight: 387.41
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2
Standard InChI: InChI=1S/C23H18FN3O2/c1-4-15-10-11-19-17(12-15)20(16-8-6-7-9-18(16)24)26-14(3)22-21(23(28)29-5-2)25-13-27(19)22/h1,6-14H,5H2,2-3H3/t14-/m0/s1
Standard InChI Key: NGYKELBMVXBFSM-AWEZNQCLSA-N
Associated Targets(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: 387.41Molecular Weight (Monoisotopic): 387.1383AlogP: 4.08#Rotatable Bonds: 3Polar Surface Area: 56.48Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 3.69CX LogP: 4.36CX LogD: 4.36Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.50Np Likeness Score: -0.94
References 1. Maramai S, Benchekroun M, Ward SE, Atack JR.. (2020) Subtype Selective γ-Aminobutyric Acid Type A Receptor (GABAA R) Modulators Acting at the Benzodiazepine Binding Site: An Update., 63 (7): [PMID:31738537 ] [10.1021/acs.jmedchem.9b01312 ]
