ID: ALA4789170

Max Phase: Preclinical

Molecular Formula: C21H31NO

Molecular Weight: 313.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)[C@H]2CC=C(CNC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]1C2

Standard InChI:  InChI=1S/C21H31NO/c1-20(2)17-4-3-16(18(20)8-17)12-22-19(23)21-9-13-5-14(10-21)7-15(6-13)11-21/h3,13-15,17-18H,4-12H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,18-,21?/m0/s1

Standard InChI Key:  RRMRUNJKRLKQAX-QUUFEMHMSA-N

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

Properties

Molecular Weight: 313.49

Molecular Weight (Monoisotopic): 313.2406

AlogP: 4.31

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.74

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 0.29

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