N-(4-chloro-2-methylphenyl)-2-(2-chlorophenyl)-4-(trifluoromethyl)thiazole-5-carboxamide

ID: ALA5277872

Max Phase: Preclinical

Molecular Formula: C18H11Cl2F3N2OS

Molecular Weight: 431.27

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1NC(=O)c1sc(-c2ccccc2Cl)nc1C(F)(F)F

Standard InChI:  InChI=1S/C18H11Cl2F3N2OS/c1-9-8-10(19)6-7-13(9)24-16(26)14-15(18(21,22)23)25-17(27-14)11-4-2-3-5-12(11)20/h2-8H,1H3,(H,24,26)

Standard InChI Key:  XPDAMVRWGHRCCC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.9594   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -0.7522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.6230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.9381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.5697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    2.1507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -2.1507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  5  7  1  0
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  9 10  2  0
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 15 14  2  0
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  9 23  1  0
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 23 26  1  0
  4 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277872

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.27

Molecular Weight (Monoisotopic): 429.9921

AlogP: 6.70

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.93

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -2.08

References

1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature