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4-(6-Amino-4-(4-(4-methylpiperazin-1-yl)-phenyl)pyridin-3-yl)-2,6-difluorophenol ID: ALA3604881
Chembl Id: CHEMBL3604881
PubChem CID: 122186114
Max Phase: Preclinical
Molecular Formula: C22H22F2N4O
Molecular Weight: 396.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCN(c2ccc(-c3cc(N)ncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
Standard InChI: InChI=1S/C22H22F2N4O/c1-27-6-8-28(9-7-27)16-4-2-14(3-5-16)17-12-21(25)26-13-18(17)15-10-19(23)22(29)20(24)11-15/h2-5,10-13,29H,6-9H2,1H3,(H2,25,26)
Standard InChI Key: ZPBALWYVPVVNDT-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: 396.44Molecular Weight (Monoisotopic): 396.1762AlogP: 3.73#Rotatable Bonds: 3Polar Surface Area: 65.62Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.24CX Basic pKa: 8.19CX LogP: 2.79CX LogD: 2.65Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.71Np Likeness Score: -0.49
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 ]