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

ID: ALA4794810

PubChem CID: 145444960

Max Phase: Preclinical

Molecular Formula: C23H29ClN6O2

Molecular Weight: 456.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCn1cnc(C)c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)[nH]1

Standard InChI:  InChI=1S/C23H29ClN6O2/c1-15-20(30(14-25-15)10-11-32-3)22-26-21(27-28-22)16-6-5-9-19(13-16)29(2)23(31)17-7-4-8-18(24)12-17/h4,7-8,12,14,16,19H,5-6,9-11,13H2,1-3H3,(H,26,27,28)/t16-,19+/m0/s1

Standard InChI Key:  AMRGLCZZAKTJCX-QFBILLFUSA-N

Molfile:  

 
     RDKit          2D

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   29.8633   -4.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1538   -3.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7495   -5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4532   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1634   -5.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7536   -6.2936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.8665   -2.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4794810

   ---

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: 456.98

Molecular Weight (Monoisotopic): 456.2041

AlogP: 4.07

#Rotatable Bonds: 7

Polar Surface Area: 88.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.95

CX Basic pKa: 5.00

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.30

References

1.  (2019)  Cyclohexyl benzamide compounds, 

Source

Source(1):

• Patent Bioactivity Data