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

ID: ALA3314476

Chembl Id: CHEMBL3314476

PubChem CID: 73387208

Max Phase: Preclinical

Molecular Formula: C21H18FN3O3S

Molecular Weight: 411.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4CN4CCOCC4)n3)cc2o1

Standard InChI:  InChI=1S/C21H18FN3O3S/c22-15-2-3-16(14(9-15)11-25-5-7-27-8-6-25)20-23-18(12-29-20)13-1-4-17-19(10-13)28-21(26)24-17/h1-4,9-10,12H,5-8,11H2,(H,24,26)

Standard InChI Key:  RUSFGJROQPSPIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314476

   6-[2-[4-fluoro-2-(morpholin-4-ylmethyl)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: 411.46

Molecular Weight (Monoisotopic): 411.1053

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 71.36

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: 6.15

CX LogP: 3.91

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.79

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