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2,6-Difluoro-4-(4-(3-morpholinophenyl)pyridin-3-yl)phenol ID: ALA3604786
Chembl Id: CHEMBL3604786
PubChem CID: 122186023
Max Phase: Preclinical
Molecular Formula: C21H18F2N2O2
Molecular Weight: 368.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Oc1c(F)cc(-c2cnccc2-c2cccc(N3CCOCC3)c2)cc1F
Standard InChI: InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-5-4-17(18)14-2-1-3-16(10-14)25-6-8-27-9-7-25/h1-5,10-13,26H,6-9H2
Standard InChI Key: JXGRDWXLVXGFGC-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: 368.38Molecular Weight (Monoisotopic): 368.1336AlogP: 4.24#Rotatable Bonds: 3Polar Surface Area: 45.59Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.35CX Basic pKa: 4.82CX LogP: 3.92CX LogD: 3.60Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.75Np Likeness Score: -0.90
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 ]