ID: ALA234842

Max Phase: Preclinical

Molecular Formula: C21H27NO2

Molecular Weight: 325.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1

Standard InChI:  InChI=1S/C21H27NO2/c1-14-10-15(2)12-16(11-14)18-7-6-17(13-19(18)23)21(3,4)9-8-20(24)22-5/h6-7,10-13,23H,8-9H2,1-5H3,(H,22,24)

Standard InChI Key:  KOOWOHRTUITIEC-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: 325.45

Molecular Weight (Monoisotopic): 325.2042

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.13

CX Basic pKa:

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.30

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