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1-(6-(6-Amino-4-(trifluoromethyl)pyridin-3-yl)-2-morpholinopyrimidin-4-yl)pyrrolidin-2-one ID: ALA5187488
Chembl Id: CHEMBL5187488
PubChem CID: 168283130
Max Phase: Preclinical
Molecular Formula: C18H19F3N6O2
Molecular Weight: 408.38
Associated Items:
Names and Identifiers Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCCC3=O)nc(N3CCOCC3)n2)cn1
Standard InChI: InChI=1S/C18H19F3N6O2/c19-18(20,21)12-8-14(22)23-10-11(12)13-9-15(27-3-1-2-16(27)28)25-17(24-13)26-4-6-29-7-5-26/h8-10H,1-7H2,(H2,22,23)
Standard InChI Key: ISOZCNIBAGADHL-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
Calculated Properties Molecular Weight: 408.38Molecular Weight (Monoisotopic): 408.1522AlogP: 2.10#Rotatable Bonds: 3Polar Surface Area: 97.47Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.60CX LogP: 2.00CX LogD: 1.99Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.83Np Likeness Score: -1.22
References 1. Fairhurst RA, Furet P, Imbach-Weese P, Stauffer F, Rueeger H, McCarthy C, Ripoche S, Oswald S, Arnaud B, Jary A, Maira M, Schnell C, Guthy DA, Wartmann M, Kiffe M, Desrayaud S, Blasco F, Widmer T, Seiler F, Gutmann S, Knapp M, Caravatti G.. (2022) Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor., 65 (12.0): [PMID:35500094 ] [10.1021/acs.jmedchem.2c00267 ]