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

ID: ALA4639333

PubChem CID: 134194661

Max Phase: Preclinical

Molecular Formula: C22H25F3N6O

Molecular Weight: 446.48

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)n1C

Standard InChI:  InChI=1S/C22H25F3N6O/c1-13-26-12-18(30(13)2)20-27-19(28-29-20)14-6-5-9-17(11-14)31(3)21(32)15-7-4-8-16(10-15)22(23,24)25/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,27,28,29)/t14-,17+/m0/s1

Standard InChI Key:  KYFXPWHQMQKPPG-WMLDXEAASA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.0188  -16.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0176  -17.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7257  -17.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4353  -17.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325  -16.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7239  -15.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387  -15.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8479  -16.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1356  -15.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8510  -17.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5541  -15.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2658  -16.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9699  -15.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9711  -15.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2620  -14.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5517  -15.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6776  -16.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7255  -18.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0177  -18.8268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331  -18.8271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7177  -19.2329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624  -17.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617  -17.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703  -16.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4235  -16.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7835  -16.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2638  -17.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363  -17.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0334  -16.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591  -15.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2540  -15.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6927  -15.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  7  9  2  0
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 11  8  1  6
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 12 13  1  0
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 14 15  1  0
 15 16  1  0
 13 17  1  6
  3 18  1  0
 18 19  1  0
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 18 21  1  0
 17 22  2  0
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 23 24  2  0
 24 25  1  0
 25 17  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4639333

   ---

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: 446.48

Molecular Weight (Monoisotopic): 446.2042

AlogP: 4.33

#Rotatable Bonds: 4

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.95

CX Basic pKa: 5.76

CX LogP: 2.58

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.22

References

1. Liu LZ, Ma T, Zhou J, Long Hu Z, Jun Zhang X, Zhen Zhang H, Zeng M, Liu J, Li L, Jiang Y, Zou Z, Wang F, Zhang L, Xu J, Wang J, Xiao F, Fang X, Zou H, Efanov AM, Thomas MK, Lin HV, Chen J..  (2020)  Discovery of LY3325656: A GPR142 agonist suitable for clinical testing in human.,  30  (5): [PMID:31982234] [10.1016/j.bmcl.2019.126857]

2.  (2019)  Cyclohexyl benzamide compounds, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data