6-(2-(4-fluoro-2-((2-(pyrrolidin-1-yl)ethoxy)methyl)phenyl)thiazol-4-yl)benzo[d]oxazol-2(3H)-one

ID: ALA3314479

Chembl Id: CHEMBL3314479

PubChem CID: 73387295

Max Phase: Preclinical

Molecular Formula: C23H22FN3O3S

Molecular Weight: 439.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4COCCN4CCCC4)n3)cc2o1

Standard InChI:  InChI=1S/C23H22FN3O3S/c24-17-4-5-18(16(11-17)13-29-10-9-27-7-1-2-8-27)22-25-20(14-31-22)15-3-6-19-21(12-15)30-23(28)26-19/h3-6,11-12,14H,1-2,7-10,13H2,(H,26,28)

Standard InChI Key:  AGBBZHCYUOECDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314479

   6-[2-[4-fluoro-2-(2-pyrrolidin-1-ylethoxymethyl)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: 439.51

Molecular Weight (Monoisotopic): 439.1366

AlogP: 4.66

#Rotatable Bonds: 7

Polar Surface Area: 71.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: 8.95

CX LogP: 3.98

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.63

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