N-(3-Fluorophenethyl)-1-phenethyl-4-(N-(pyridin-3-ylmethyl)-propionamido)piperidine-4-carboxamide

ID: ALA4793926

Chembl Id: CHEMBL4793926

PubChem CID: 162673750

Max Phase: Preclinical

Molecular Formula: C31H37FN4O2

Molecular Weight: 516.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1cccnc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C31H37FN4O2/c1-2-29(37)36(24-27-11-7-17-33-23-27)31(30(38)34-18-13-26-10-6-12-28(32)22-26)15-20-35(21-16-31)19-14-25-8-4-3-5-9-25/h3-12,17,22-23H,2,13-16,18-21,24H2,1H3,(H,34,38)

Standard InChI Key:  JQRMIAJSRQTMRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793926

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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: 516.66

Molecular Weight (Monoisotopic): 516.2901

AlogP: 4.40

#Rotatable Bonds: 11

Polar Surface Area: 65.54

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.69

CX LogP: 3.94

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.23

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