ID: ALA124974

Max Phase: Preclinical

Molecular Formula: C23H25NO2S

Molecular Weight: 379.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+]([O-])c1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)cc1

Standard InChI:  InChI=1S/C23H25NO2S/c1-27(25)21-8-6-18(7-9-21)16-20-17-19(22-4-2-3-5-23(20)22)10-11-24-12-14-26-15-13-24/h2-9,16-17H,10-15H2,1H3/b20-16+

Standard InChI Key:  SVQVHQODJJBBMR-CAPFRKAQSA-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: 379.53

Molecular Weight (Monoisotopic): 379.1606

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 2.91

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -0.24

References

1. Kumar V, Alexander MD, Bell MR, Eissenstat MA, Casiano FM, Chippari SM, Haycock DA, Luttinger DA, Kuster JE, Miller MS, Stevenson JI, Ward SJ.  (1995)  Morpholinoalkylindenes as antinociceptive agents: Novel cannabinoid receptor agonists,  5  (4): [10.1016/0960-894X(95)00040-Z]

Source

Source(1):

• Scientific Literature