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(4S,5S)-3-(2'-Amino-2-morpholino-4'-(trifluoromethyl)-[4,5'-bipyrimidin]-6-yl)-5-(hydroxymethyl)-4-methyloxazolidin-2-one ID: ALA5174001
Chembl Id: CHEMBL5174001
PubChem CID: 168278018
Max Phase: Preclinical
Molecular Formula: C18H20F3N7O4
Molecular Weight: 455.40
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]1[C@@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
Standard InChI: InChI=1S/C18H20F3N7O4/c1-9-12(8-29)32-17(30)28(9)16-24-11(6-13(25-16)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12+/m0/s1
Standard InChI Key: QPJYAXKFQRBVOU-JOYOIKCWSA-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: 455.40Molecular Weight (Monoisotopic): 455.1529AlogP: 1.08#Rotatable Bonds: 4Polar Surface Area: 139.82Molecular Species: NEUTRALHBA: 10HBD: 2#RO5 Violations: ┄HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 3.13CX LogP: 1.77CX LogD: 1.77Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.69Np Likeness Score: -0.87
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 ]