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

ID: ALA4784041

Chembl Id: CHEMBL4784041

PubChem CID: 162665352

Max Phase: Preclinical

Molecular Formula: C31H37FN4O2

Molecular Weight: 516.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccncc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

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

Standard InChI Key:  IXLXXVIBWLEJIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784041

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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: 8.71

CX LogP: 3.94

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.15

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