4-(N-Benzylpropionamido)-N-(4-methoxyphenyl)-1-phenethylpiperidine-4-carboxamide

ID: ALA4788377

Chembl Id: CHEMBL4788377

PubChem CID: 162669909

Max Phase: Preclinical

Molecular Formula: C31H37N3O3

Molecular Weight: 499.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccccc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C31H37N3O3/c1-3-29(35)34(24-26-12-8-5-9-13-26)31(30(36)32-27-14-16-28(37-2)17-15-27)19-22-33(23-20-31)21-18-25-10-6-4-7-11-25/h4-17H,3,18-24H2,1-2H3,(H,32,36)

Standard InChI Key:  LCDYQCMLIHCJPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788377

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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: 499.66

Molecular Weight (Monoisotopic): 499.2835

AlogP: 5.15

#Rotatable Bonds: 10

Polar Surface Area: 61.88

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.66

CX Basic pKa: 8.73

CX LogP: 4.86

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.96

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