ID: ALA155677

Max Phase: Preclinical

Molecular Formula: C25H33NO3

Molecular Weight: 395.54

Molecule Type: Small molecule

Representations

Synonyms (1): Nantradol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(CCCc1ccccc1)Oc1cc(O)c2c(c1)NC(C)[C@@H]1CCC(O)CC21

Standard InChI:  InChI=1S/C25H33NO3/c1-16(7-6-10-18-8-4-3-5-9-18)29-20-14-23-25(24(28)15-20)22-13-19(27)11-12-21(22)17(2)26-23/h3-5,8-9,14-17,19,21-22,26-28H,6-7,10-13H2,1-2H3/t16?,17?,19?,21-,22?/m0/s1

Standard InChI Key:  YPYQDMBJZJZFQL-JKCAVQGRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 395.54

Molecular Weight (Monoisotopic): 395.2460

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 61.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa: 3.91

CX LogP: 4.90

CX LogD: 4.89

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: 0.98

References

1. Consroe P, Martin AR, Fish BS..  (1982)  Use of a potential rabbit model for structure--behavioral activity studies of cannabinoids.,  25  (5): [PMID:7086846] [10.1021/jm00347a021]

Source

Source(1):

• Scientific Literature