1-(2-(dimethylamino)ethyl)-5-(2-(4-fluoro-2-methylphenyl)thiazol-4-yl)-1H-benzo[d]imidazol-2(3H)-one

ID: ALA3314474

Chembl Id: CHEMBL3314474

PubChem CID: 118707618

Max Phase: Preclinical

Molecular Formula: C21H21FN4OS

Molecular Weight: 396.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(F)ccc1-c1nc(-c2ccc3c(c2)[nH]c(=O)n3CCN(C)C)cs1

Standard InChI:  InChI=1S/C21H21FN4OS/c1-13-10-15(22)5-6-16(13)20-23-18(12-28-20)14-4-7-19-17(11-14)24-21(27)26(19)9-8-25(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27)

Standard InChI Key:  DRVJREDYPZEZTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3314474

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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: 396.49

Molecular Weight (Monoisotopic): 396.1420

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 53.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: 8.14

CX LogP: 4.58

CX LogD: 3.77

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.99

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