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ID: ALA4475155
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O
Molecular Weight: 359.35
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
Standard InChI: InChI=1S/C19H16F3N3O/c20-19(21,22)14-3-1-2-12(8-14)13-9-17-16(23-10-13)6-7-25(17)11-18(26)24-15-4-5-15/h1-3,6-10,15H,4-5,11H2,(H,24,26)
Standard InChI Key: KBTLQCNLMSTKOK-UHFFFAOYSA-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: 359.35Molecular Weight (Monoisotopic): 359.1245AlogP: 4.00#Rotatable Bonds: 4Polar Surface Area: 46.92Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 4.33CX LogP: 3.35CX LogD: 3.35Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.77Np Likeness Score: -1.93
References 1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA.. (2019) 1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators., 10 (3): [PMID:30891123 ] [10.1021/acsmedchemlett.8b00542 ]
