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4-(2-Amino-4-(p-tolyl)pyrimidin-5-yl)-2,6-difluorophenol ID: ALA3604885
Chembl Id: CHEMBL3604885
PubChem CID: 122186118
Max Phase: Preclinical
Molecular Formula: C17H13F2N3O
Molecular Weight: 313.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(-c2nc(N)ncc2-c2cc(F)c(O)c(F)c2)cc1
Standard InChI: InChI=1S/C17H13F2N3O/c1-9-2-4-10(5-3-9)15-12(8-21-17(20)22-15)11-6-13(18)16(23)14(19)7-11/h2-8,23H,1H3,(H2,20,21,22)
Standard InChI Key: HPQKQSNTXXYIDR-UHFFFAOYSA-N
Associated Targets(Human) 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: 313.31Molecular Weight (Monoisotopic): 313.1027AlogP: 3.69#Rotatable Bonds: 2Polar Surface Area: 72.03Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.36CX Basic pKa: 3.88CX LogP: 4.08CX LogD: 3.76Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.76Np Likeness Score: -0.73
References 1. Jain R, Mathur M, Lan J, Costales A, Atallah G, Ramurthy S, Subramanian S, Setti L, Feucht P, Warne B, Doyle L, Basham S, Jefferson AB, Lindvall M, Appleton BA, Shafer CM.. (2015) Discovery of Potent and Selective RSK Inhibitors as Biological Probes., 58 (17): [PMID:26270416 ] [10.1021/acs.jmedchem.5b00450 ]