N-(2-(cyclohexylamino)-2-oxo-1-phenylethyl)-2,4-dimethyl-N-(p-tolyl)thiazole-5-carboxamide

ID: ALA4546605

PubChem CID: 155552425

Max Phase: Preclinical

Molecular Formula: C27H31N3O2S

Molecular Weight: 461.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H31N3O2S/c1-18-14-16-23(17-15-18)30(27(32)25-19(2)28-20(3)33-25)24(21-10-6-4-7-11-21)26(31)29-22-12-8-5-9-13-22/h4,6-7,10-11,14-17,22,24H,5,8-9,12-13H2,1-3H3,(H,29,31)

Standard InChI Key:  ZPFYVENXHKJLQZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.5653  -11.9801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5558  -11.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7740  -10.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2983  -11.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1120  -10.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6883  -10.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9765  -11.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2647  -10.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2647   -9.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4002  -11.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8238  -11.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6883   -9.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2623  -12.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2619  -13.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9743  -13.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6885  -13.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6853  -12.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5356  -13.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8176  -11.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5254  -12.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2355  -11.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5293  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9754  -14.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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 24 25  2  0
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  4 26  1  0
  1 27  1  0
 14 28  1  0
 14 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 23 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546605

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.63

Molecular Weight (Monoisotopic): 461.2137

AlogP: 5.91

#Rotatable Bonds: 6

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.55

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.74

References

1. Makane VB, Krishna VS, Krishna EV, Shukla M, Mahizhaveni B, Misra S, Chopra S, Sriram D, Dusthackeer VNA, Rode HB..  (2019)  Synthesis and evaluation of α-aminoacyl amides as antitubercular agents effective on drug resistant tuberculosis.,  164  [PMID:30654238] [10.1016/j.ejmech.2019.01.002]

Source

Source(1):

• Scientific Literature