2,6-Difluoro-4-(2-(isopropylamino)-4-(p-tolyl)-pyrimidin-5-yl)phenol

ID: ALA3604887

Chembl Id: CHEMBL3604887

PubChem CID: 122186120

Max Phase: Preclinical

Molecular Formula: C20H19F2N3O

Molecular Weight: 355.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc(NC(C)C)ncc2-c2cc(F)c(O)c(F)c2)cc1

Standard InChI:  InChI=1S/C20H19F2N3O/c1-11(2)24-20-23-10-15(14-8-16(21)19(26)17(22)9-14)18(25-20)13-6-4-12(3)5-7-13/h4-11,26H,1-3H3,(H,23,24,25)

Standard InChI Key:  OEOITLSQKKJYKY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3604887

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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: 355.39Molecular Weight (Monoisotopic): 355.1496AlogP: 4.92#Rotatable Bonds: 4
Polar Surface Area: 58.04Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.36CX Basic pKa: 3.66CX LogP: 5.15CX LogD: 4.83
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: -0.92

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