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

ID: ALA3313937

Chembl Id: CHEMBL3313937

PubChem CID: 73387210

Max Phase: Preclinical

Molecular Formula: C20H17FN2O4S

Molecular Weight: 400.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1

Standard InChI:  InChI=1S/C20H17FN2O4S/c1-25-6-7-26-10-13-8-14(21)3-4-15(13)19-22-17(11-28-19)12-2-5-16-18(9-12)27-20(24)23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)

Standard InChI Key:  MPVQPSRSFTWGDY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3313937

   6-[2-[4-fluoro-2-(2-methoxyethoxymethyl)phenyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.43

Molecular Weight (Monoisotopic): 400.0893

AlogP: 4.21

#Rotatable Bonds: 7

Polar Surface Area: 77.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 1.54

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.50

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

Source(1):

• Scientific Literature