2,6-Difluoro-4-(4-(p-tolyl)pyridin-3-yl)phenol

ID: ALA3604789

Chembl Id: CHEMBL3604789

PubChem CID: 122186026

Max Phase: Preclinical

Molecular Formula: C18H13F2NO

Molecular Weight: 297.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1

Standard InChI:  InChI=1S/C18H13F2NO/c1-11-2-4-12(5-3-11)14-6-7-21-10-15(14)13-8-16(19)18(22)17(20)9-13/h2-10,22H,1H3

Standard InChI Key:  UUTIVRONEJLBDK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3604789

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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: 297.30Molecular Weight (Monoisotopic): 297.0965AlogP: 4.71#Rotatable Bonds: 2
Polar Surface Area: 33.12Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.35CX Basic pKa: 4.91CX LogP: 4.55CX LogD: 4.22
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.74Np Likeness Score: -0.42

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