4-(3-(3,5-Difluoro-4-hydroxyphenyl)pyridin-4-yl)-N-methylbenzamide

ID: ALA3604791

Chembl Id: CHEMBL3604791

PubChem CID: 122186028

Max Phase: Preclinical

Molecular Formula: C19H14F2N2O2

Molecular Weight: 340.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1

Standard InChI:  InChI=1S/C19H14F2N2O2/c1-22-19(25)12-4-2-11(3-5-12)14-6-7-23-10-15(14)13-8-16(20)18(24)17(21)9-13/h2-10,24H,1H3,(H,22,25)

Standard InChI Key:  RTECQFROUMPSQG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3604791

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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: 340.33Molecular Weight (Monoisotopic): 340.1023AlogP: 3.76#Rotatable Bonds: 3
Polar Surface Area: 62.22Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.35CX Basic pKa: 4.71CX LogP: 3.11CX LogD: 2.78
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.76Np Likeness Score: -0.56

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