6-(2-(2-((dimethylamino)methyl)-4-fluorophenyl)thiazol-4-yl)benzo[d]oxazol-2(3H)-one

ID: ALA3314475

Chembl Id: CHEMBL3314475

PubChem CID: 73387207

Max Phase: Preclinical

Molecular Formula: C19H16FN3O2S

Molecular Weight: 369.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1

Standard InChI:  InChI=1S/C19H16FN3O2S/c1-23(2)9-12-7-13(20)4-5-14(12)18-21-16(10-26-18)11-3-6-15-17(8-11)25-19(24)22-15/h3-8,10H,9H2,1-2H3,(H,22,24)

Standard InChI Key:  PCZCNEBONPFKNG-UHFFFAOYSA-N

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: 369.42Molecular Weight (Monoisotopic): 369.0947AlogP: 4.11#Rotatable Bonds: 4
Polar Surface Area: 62.13Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.47CX Basic pKa: 8.59CX LogP: 3.83CX LogD: 2.84
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.59Np Likeness Score: -1.58

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