Cis-N-methyl-N-((1R,3S)-3-(5-(2-methyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl)cyclohexyl)-3-(trifluoromethyl)benzamide

ID: ALA4790913

PubChem CID: 137285189

Max Phase: Preclinical

Molecular Formula: C21H23F3N6O

Molecular Weight: 432.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2nnc([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)[nH]2)[nH]1

Standard InChI:  InChI=1S/C21H23F3N6O/c1-12-25-11-17(26-12)19-27-18(28-29-19)13-5-4-8-16(10-13)30(2)20(31)14-6-3-7-15(9-14)21(22,23)24/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,16+/m0/s1

Standard InChI Key:  MPHWAOADWRKASJ-XJKSGUPXSA-N

Molfile:  

 
     RDKit          2D

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   13.4164   -7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7352  -10.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5615   -9.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -7.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1356   -9.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364  -10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565  -10.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669  -10.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8099   -8.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606  -11.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840  -11.7205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414  -11.7277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606  -12.1405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790913

   ---

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: 432.45

Molecular Weight (Monoisotopic): 432.1885

AlogP: 4.32

#Rotatable Bonds: 4

Polar Surface Area: 90.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.03

CX Basic pKa: 6.09

CX LogP: 2.36

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.18

References

1.  (2019)  Cyclohexyl benzamide compounds, 

Source

Source(1):

• Patent Bioactivity Data