N-(3-Fluorophenethyl)-1-phenethyl-4-(N-phenethylpropionamido)piperidine-4-carboxamide

ID: ALA4776176

Chembl Id: CHEMBL4776176

PubChem CID: 162643506

Max Phase: Preclinical

Molecular Formula: C33H40FN3O2

Molecular Weight: 529.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(CCc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C33H40FN3O2/c1-2-31(38)37(23-18-28-12-7-4-8-13-28)33(32(39)35-21-16-29-14-9-15-30(34)26-29)19-24-36(25-20-33)22-17-27-10-5-3-6-11-27/h3-15,26H,2,16-25H2,1H3,(H,35,39)

Standard InChI Key:  VSHXYVXACAMQRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776176

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.70

Molecular Weight (Monoisotopic): 529.3105

AlogP: 5.04

#Rotatable Bonds: 12

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.71

CX LogP: 5.45

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -0.90

References

1. Faouzi A,Uprety R,Gomes I,Massaly N,Keresztes AI,Le Rouzic V,Gupta A,Zhang T,Yoon HJ,Ansonoff M,Allaoa A,Pan YX,Pintar J,Morón JA,Streicher JM,Devi LA,Majumdar S.  (2020)  Synthesis and Pharmacology of a Novel μ-δ Opioid Receptor Heteromer-Selective Agonist Based on the Carfentanyl Template.,  63  (22): [PMID:33170687] [10.1021/acs.jmedchem.0c00901]

Source

Source(1):

• Scientific Literature