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

ID: ALA3314478

Chembl Id: CHEMBL3314478

PubChem CID: 73387294

Max Phase: Preclinical

Molecular Formula: C19H16FN3O3S

Molecular Weight: 385.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCOCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1

Standard InChI:  InChI=1S/C19H16FN3O3S/c20-13-2-3-14(12(7-13)9-25-6-5-21)18-22-16(10-27-18)11-1-4-15-17(8-11)26-19(24)23-15/h1-4,7-8,10H,5-6,9,21H2,(H,23,24)

Standard InChI Key:  ILIUDPHCGMGHRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314478

   6-[2-[2-(2-aminoethoxymethyl)-4-fluorophenyl]-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: 385.42

Molecular Weight (Monoisotopic): 385.0896

AlogP: 3.53

#Rotatable Bonds: 6

Polar Surface Area: 94.14

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.12

CX Basic pKa: 9.72

CX LogP: 2.58

CX LogD: 1.28

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.32

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