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

ID: ALA4761310

Chembl Id: CHEMBL4761310

PubChem CID: 162660301

Max Phase: Preclinical

Molecular Formula: C31H36FN3O2

Molecular Weight: 501.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C31H36FN3O2/c1-2-29(36)35(28-14-7-4-8-15-28)31(30(37)33-20-16-26-12-9-13-27(32)24-26)18-22-34(23-19-31)21-17-25-10-5-3-6-11-25/h3-15,24H,2,16-23H2,1H3,(H,33,37)

Standard InChI Key:  DYPOBDSHYLONBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761310

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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: 501.65

Molecular Weight (Monoisotopic): 501.2792

AlogP: 5.00

#Rotatable Bonds: 10

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: 8.65

CX LogP: 5.09

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -0.99

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