6-(2-(4-fluoro-2-methoxyphenyl)thiazol-4-yl)benzo[d]oxazol-2(3H)-one

ID: ALA3314469

Chembl Id: CHEMBL3314469

PubChem CID: 118707617

Max Phase: Preclinical

Molecular Formula: C17H11FN2O3S

Molecular Weight: 342.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1

Standard InChI:  InChI=1S/C17H11FN2O3S/c1-22-14-7-10(18)3-4-11(14)16-19-13(8-24-16)9-2-5-12-15(6-9)23-17(21)20-12/h2-8H,1H3,(H,20,21)

Standard InChI Key:  XEVYFYLKPWYSRX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3314469

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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: 342.35Molecular Weight (Monoisotopic): 342.0474AlogP: 4.06#Rotatable Bonds: 3
Polar Surface Area: 68.12Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.40CX Basic pKa: 1.34CX LogP: 4.03CX LogD: 4.03
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.61Np Likeness Score: -1.43

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