ID: ALA2436050

Max Phase: Preclinical

Molecular Formula: C29H37N3O2

Molecular Weight: 459.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1

Standard InChI:  InChI=1S/C29H37N3O2/c1-4-18-31-24-14-15-25(31)27-17-16-26(24)32(27)28(22-8-7-9-23(33)19-22)20-10-12-21(13-11-20)29(34)30(5-2)6-3/h4,7-13,19,24-28,33H,1,5-6,14-18H2,2-3H3

Standard InChI Key:  IGIUGSUMLYVBEP-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: 459.63

Molecular Weight (Monoisotopic): 459.2886

AlogP: 4.83

#Rotatable Bonds: 8

Polar Surface Area: 47.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.45

CX Basic pKa: 8.40

CX LogP: 4.78

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.55

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