2,6-Difluoro-4-(6-(methylamino)-4-(4-(4-methylpiperazin-1-yl)phenyl)pyridin-3-yl)phenol

ID: ALA3604882

Chembl Id: CHEMBL3604882

PubChem CID: 122186115

Max Phase: Preclinical

Molecular Formula: C23H24F2N4O

Molecular Weight: 410.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1

Standard InChI:  InChI=1S/C23H24F2N4O/c1-26-22-13-18(19(14-27-22)16-11-20(24)23(30)21(25)12-16)15-3-5-17(6-4-15)29-9-7-28(2)8-10-29/h3-6,11-14,30H,7-10H2,1-2H3,(H,26,27)

Standard InChI Key:  GIFPFLKKKQLPLV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3604882

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Associated Targets(Human)

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rps6ka3 Ribosomal protein S6 kinase alpha-3 (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 410.47Molecular Weight (Monoisotopic): 410.1918AlogP: 4.19#Rotatable Bonds: 4
Polar Surface Area: 51.63Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 6.17CX Basic pKa: 8.14CX LogP: 3.13CX LogD: 3.02
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.68Np Likeness Score: -0.81

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]

Source