6-(2-phenylthiazol-4-yl)benzo[d]oxazol-2(3H)-one

ID: ALA3314457

Chembl Id: CHEMBL3314457

PubChem CID: 17456979

Max Phase: Preclinical

Molecular Formula: C16H10N2O2S

Molecular Weight: 294.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(-c3csc(-c4ccccc4)n3)cc2o1

Standard InChI:  InChI=1S/C16H10N2O2S/c19-16-18-12-7-6-11(8-14(12)20-16)13-9-21-15(17-13)10-4-2-1-3-5-10/h1-9H,(H,18,19)

Standard InChI Key:  RMEJCJLXNUJECC-UHFFFAOYSA-N

Alternative Forms

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: 294.34Molecular Weight (Monoisotopic): 294.0463AlogP: 3.91#Rotatable Bonds: 2
Polar Surface Area: 58.89Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.40CX Basic pKa: 1.59CX LogP: 4.05CX LogD: 4.04
Aromatic Rings: 4Heavy Atoms: 21QED Weighted: 0.61Np Likeness Score: -1.40

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