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

ID: ALA4548627

PubChem CID: 155549435

Max Phase: Preclinical

Molecular Formula: C29H29N3O2S

Molecular Weight: 483.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c(C(=O)N(c2cccc(C)c2C)C(C(=O)NCc2ccccc2)c2ccccc2)s1

Standard InChI:  InChI=1S/C29H29N3O2S/c1-19-12-11-17-25(20(19)2)32(29(34)27-21(3)31-22(4)35-27)26(24-15-9-6-10-16-24)28(33)30-18-23-13-7-5-8-14-23/h5-17,26H,18H2,1-4H3,(H,30,33)

Standard InChI Key:  AYPCBIGIAQQXMB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.0479   -5.6407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0425   -4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -4.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140   -5.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126   -4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7349   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349   -3.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4261   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126   -5.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8124   -6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8142   -7.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2033   -5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8948   -6.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8917   -6.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548627

   ---

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: 483.64

Molecular Weight (Monoisotopic): 483.1980

AlogP: 6.08

#Rotatable Bonds: 7

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: 13.90

CX Basic pKa: 1.55

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.70

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