N-(2-(cyclohexylamino)-2-oxo-1-phenylethyl)-N-(3,4-dimethylphenyl)-2,4-dimethylthiazole-5-carboxamide

ID: ALA4546765

PubChem CID: 3215396

Max Phase: Preclinical

Molecular Formula: C28H33N3O2S

Molecular Weight: 475.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(C(=O)N(c2ccc(C)c(C)c2)C(C(=O)NC2CCCCC2)c2ccccc2)s1

Standard InChI:  InChI=1S/C28H33N3O2S/c1-18-15-16-24(17-19(18)2)31(28(33)26-20(3)29-21(4)34-26)25(22-11-7-5-8-12-22)27(32)30-23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,25H,6,9-10,13-14H2,1-4H3,(H,30,32)

Standard InChI Key:  ZRBGEWRXZXNYRA-UHFFFAOYSA-N

Molfile:  

 
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   10.4363   -5.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   -4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4261   -5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8760   -7.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0
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 29 30  1  0
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 31 32  1  0
 24 33  1  0
 23 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546765

   N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethylphenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

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: 475.66

Molecular Weight (Monoisotopic): 475.2293

AlogP: 6.21

#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: 5.63

CX LogD: 5.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.80

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