5-(2-(4-fluoro-2-(2-methoxyethoxy)phenyl)thiazol-4-yl)-1H-benzo[d]imidazol-2(3H)-one

ID: ALA3314480

Chembl Id: CHEMBL3314480

Max Phase: Preclinical

Molecular Formula: C20H18FN3O3S

Molecular Weight: 399.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)cs1

Standard InChI:  InChI=1S/C20H18FN3O3S/c1-26-6-7-27-10-13-8-14(21)3-4-15(13)19-22-18(11-28-19)12-2-5-16-17(9-12)24-20(25)23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,23,24,25)

Standard InChI Key:  LPZAAQGJQXBEMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314480

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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: 399.45

Molecular Weight (Monoisotopic): 399.1053

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 80.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: 1.54

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.67

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