4-(N-Benzylpropionamido)-N-(3-fluorophenethyl)-1-phenethylpiperidine-4-carboxamide

ID: ALA4795492

Chembl Id: CHEMBL4795492

PubChem CID: 157010706

Max Phase: Preclinical

Molecular Formula: C32H38FN3O2

Molecular Weight: 515.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C32H38FN3O2/c1-2-30(37)36(25-28-12-7-4-8-13-28)32(31(38)34-20-16-27-14-9-15-29(33)24-27)18-22-35(23-19-32)21-17-26-10-5-3-6-11-26/h3-15,24H,2,16-23,25H2,1H3,(H,34,38)

Standard InChI Key:  SZQGSEKOXWECKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795492

   ---

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: 515.67

Molecular Weight (Monoisotopic): 515.2948

AlogP: 5.00

#Rotatable Bonds: 11

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: 8.72

CX LogP: 5.16

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.04

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