(2R,6R,11R)-3-(2-Hydroxy-2-phenylpropyl)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methanobenzo[d]azocin-8-ol

ID: ALA4077833

Chembl Id: CHEMBL4077833

PubChem CID: 137649109

Max Phase: Preclinical

Molecular Formula: C23H29NO2

Molecular Weight: 351.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(O)c1ccccc1

Standard InChI:  InChI=1S/C23H29NO2/c1-16-21-13-17-9-10-19(25)14-20(17)22(16,2)11-12-24(21)15-23(3,26)18-7-5-4-6-8-18/h4-10,14,16,21,25-26H,11-13,15H2,1-3H3/t16-,21+,22+,23?/m0/s1

Standard InChI Key:  NGEGLNLPWZDEEJ-SQEIEAQLSA-N

Alternative Forms

1. Parent:

   

   ALA4077833

   ---

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

Calculated Properties

Molecular Weight: 351.49

Molecular Weight (Monoisotopic): 351.2198

AlogP: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 43.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: 10.71

CX LogP: 3.58

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: 1.10

References

1. Pasquinucci L, Turnaturi R, Prezzavento O, Arena E, Aricò G, Georgoussi Z, Parenti R, Cantarella G, Parenti C..  (2017)  Development of novel LP1-based analogues with enhanced delta opioid receptor profile.,  25  (17): [PMID:28734666] [10.1016/j.bmc.2017.07.021]

Source

Source(1):

• Scientific Literature