ID: ALA233637

Max Phase: Preclinical

Molecular Formula: C23H30O3

Molecular Weight: 354.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1

Standard InChI:  InChI=1S/C23H30O3/c1-16-12-17(2)14-18(13-16)20-10-9-19(15-21(20)24)23(3,4)11-7-6-8-22(25)26-5/h9-10,12-15,24H,6-8,11H2,1-5H3

Standard InChI Key:  LQPGASJGMFSFJP-UHFFFAOYSA-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: 354.49

Molecular Weight (Monoisotopic): 354.2195

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: 0.15

References

1. Worm K, Zhou QJ, Stabley GJ, DeHaven RN, Dolle RE..  (2007)  Biaryl cannabinoid mimetics--synthesis and structure-activity relationship.,  17  (13): [PMID:17507224] [10.1016/j.bmcl.2007.04.059]

Source

Source(1):

• Scientific Literature