N-(3,7-dimethyloctyl)adamantane-2-carboxamide

ID: ALA4764761

PubChem CID: 162661126

Max Phase: Preclinical

Molecular Formula: C21H37NO

Molecular Weight: 319.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCCC(C)CCNC(=O)C1C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C21H37NO/c1-14(2)5-4-6-15(3)7-8-22-21(23)20-18-10-16-9-17(12-18)13-19(20)11-16/h14-20H,4-13H2,1-3H3,(H,22,23)

Standard InChI Key:  CMQVYFVCOKAHBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.7938  -28.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4372  -28.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5906  -28.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377  -28.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3444  -28.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867  -28.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5879  -27.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434  -27.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4328  -27.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925  -27.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951  -26.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074  -27.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858  -26.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0104  -26.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7227  -27.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4257  -26.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1381  -27.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4164  -26.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8411  -26.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5534  -27.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564  -26.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9687  -27.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2471  -26.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764761

   ---

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: 319.53

Molecular Weight (Monoisotopic): 319.2875

AlogP: 5.03

#Rotatable Bonds: 8

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: 0.12

References

1. Suslov, Evgenii V., Mozhaytsev, Evgenii S., Korchagina, Dina V., Bormotov, Nikolay I., Yarovaya, Olga I., Volcho, Konstantin P., Serova, Olga A., Agafonov, Alexander P., Maksyutov, Rinat A., Shishkina, Larisa N., Salakhutdinov, Nariman F..  (2020)  New chemical agents based on adamantane-monoterpene conjugates against orthopoxvirus infections,  11  (10): [PMID:33479623] [10.1039/d0md00108b]

Source

Source(1):

• Scientific Literature