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

ID: ALA4791131

PubChem CID: 162670944

Max Phase: Preclinical

Molecular Formula: C20H23ClN6O

Molecular Weight: 398.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc[nH]c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)[nH]1

Standard InChI:  InChI=1S/C20H23ClN6O/c1-12-17(23-11-22-12)19-24-18(25-26-19)13-5-4-8-16(10-13)27(2)20(28)14-6-3-7-15(21)9-14/h3,6-7,9,11,13,16H,4-5,8,10H2,1-2H3,(H,22,23)(H,24,25,26)/t13-,16+/m0/s1

Standard InChI Key:  DRNYEFOVJBNMRE-XJKSGUPXSA-N

Molfile:  

 
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   12.7045   -8.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4165   -9.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1286   -8.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1286   -7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4165   -7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8435   -9.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9286  -10.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7353  -10.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1488   -9.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976   -8.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9701   -9.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5214  -10.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2755   -9.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1904   -8.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837   -8.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3487  -10.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906   -9.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755   -8.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616   -9.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -7.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918  -10.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8491   -8.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1357   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1365  -10.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565  -10.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670  -10.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607  -11.2998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791131

   ---

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: 398.90

Molecular Weight (Monoisotopic): 398.1622

AlogP: 3.96

#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: 9.02

CX Basic pKa: 5.46

CX LogP: 2.10

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.11

References

1.  (2019)  Cyclohexyl benzamide compounds, 

Source

Source(1):

• Patent Bioactivity Data