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(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(trifluoromethyl)-phenyl)-methanol ID: ALA4282317
Chembl Id: CHEMBL4282317
PubChem CID: 145981792
Max Phase: Preclinical
Molecular Formula: C14H14F3N3O
Molecular Weight: 297.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncc(Cc2cc(CO)cc(C(F)(F)F)c2)c(N)n1
Standard InChI: InChI=1S/C14H14F3N3O/c1-8-19-6-11(13(18)20-8)3-9-2-10(7-21)5-12(4-9)14(15,16)17/h2,4-6,21H,3,7H2,1H3,(H2,18,19,20)
Standard InChI Key: OOKDCRCMINAGGV-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 297.28Molecular Weight (Monoisotopic): 297.1089AlogP: 2.47#Rotatable Bonds: 3Polar Surface Area: 72.03Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.19CX LogP: 2.60CX LogD: 2.57Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.91Np Likeness Score: -0.39
References 1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ.. (2017) Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations., 8 (5): [PMID:30108823 ] [10.1039/C7MD00079K ]