ID: ALA2436048

Max Phase: Preclinical

Molecular Formula: C31H39N3O2

Molecular Weight: 485.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1

Standard InChI:  InChI=1S/C31H39N3O2/c1-3-18-33-26-14-15-27(33)29-17-16-28(26)34(29)30(24-8-7-9-25(21-24)36-2)22-10-12-23(13-11-22)31(35)32-19-5-4-6-20-32/h3,7-13,21,26-30H,1,4-6,14-20H2,2H3

Standard InChI Key:  SURSFFHBFRJHMZ-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: 485.67

Molecular Weight (Monoisotopic): 485.3042

AlogP: 5.28

#Rotatable Bonds: 7

Polar Surface Area: 36.02

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.57

CX LogP: 5.32

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.69

References

1. Loriga G, Lazzari P, Ruiu S, Marchese G, Manca I, Casu GL, Dessì C, Pinna GA, Asproni B, Murineddu G..  (2013)  Synthesis and biological evaluation of novel delta (δ) opioid receptor ligands with diazatricyclodecane skeletons.,  69  [PMID:24090913] [10.1016/j.ejmech.2013.09.014]

Source

Source(1):

• Scientific Literature