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N2-(Benzo[d]oxazol-6-yl)-N4-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine ID: ALA4800057
Chembl Id: CHEMBL4800057
PubChem CID: 118905711
Max Phase: Preclinical
Molecular Formula: C15H12F3N5O
Molecular Weight: 335.29
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: FC(F)(F)c1cnc(Nc2ccc3ncoc3c2)nc1NC1CC1
Standard InChI: InChI=1S/C15H12F3N5O/c16-15(17,18)10-6-19-14(23-13(10)21-8-1-2-8)22-9-3-4-11-12(5-9)24-7-20-11/h3-8H,1-2H2,(H2,19,21,22,23)
Standard InChI Key: ZMGUVTBINPLWRA-UHFFFAOYSA-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
Calculated Properties Molecular Weight: 335.29Molecular Weight (Monoisotopic): 335.0994AlogP: 3.95#Rotatable Bonds: 4Polar Surface Area: 75.87Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.33CX Basic pKa: 3.99CX LogP: 2.93CX LogD: 2.93Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.75Np Likeness Score: -1.34
References 1. Ren H,Bakas NA,Vamos M,Chaikuad A,Limpert AS,Wimer CD,Brun SN,Lambert LJ,Tautz L,Celeridad M,Sheffler DJ,Knapp S,Shaw RJ,Cosford NDP. (2020) Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer., 63 (23): [PMID:33200929 ] [10.1021/acs.jmedchem.0c00873 ]