ID: ALA234841

Max Phase: Preclinical

Molecular Formula: C19H23NO2

Molecular Weight: 297.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H23NO2/c1-12-8-13(2)10-14(9-12)16-7-6-15(11-17(16)21)19(3,4)18(22)20-5/h6-11,21H,1-5H3,(H,20,22)

Standard InChI Key:  LAAONBCKIVBWHR-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: 297.40

Molecular Weight (Monoisotopic): 297.1729

AlogP: 3.70

#Rotatable Bonds: 3

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: 9.10

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.24

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