5-(2-(4-fluoro-2-methylphenyl)thiazol-4-yl)-1H-benzo[d]imidazol-2(3H)-one

ID: ALA3314472

Chembl Id: CHEMBL3314472

Max Phase: Preclinical

Molecular Formula: C17H12FN3OS

Molecular Weight: 325.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1

Standard InChI:  InChI=1S/C17H12FN3OS/c1-9-6-11(18)3-4-12(9)16-19-15(8-23-16)10-2-5-13-14(7-10)21-17(22)20-13/h2-8H,1H3,(H2,20,21,22)

Standard InChI Key:  FTJZJSPAXVCBBO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3314472

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Associated Targets(Human)

PPM1D Tchem Protein phosphatase 1D (50 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: 325.37Molecular Weight (Monoisotopic): 325.0685AlogP: 4.09#Rotatable Bonds: 2
Polar Surface Area: 61.54Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.60CX Basic pKa: 1.62CX LogP: 4.52CX LogD: 4.52
Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.58Np Likeness Score: -1.84

References

1. Cheeseman MD, Faisal A, Rayter S, Barbeau OR, Kalusa A, Westlake M, Burke R, Swan M, van Montfort R, Linardopoulos S, Jones K..  (2014)  Targeting the PPM1D phenotype; 2,4-bisarylthiazoles cause highly selective apoptosis in PPM1D amplified cell-lines.,  24  (15): [PMID:24953599] [10.1016/j.bmcl.2014.05.067]

Source