N-(3-Fluorophenethyl)-4-(N-(4-methylbenzyl)propionamido)-1-phenethylpiperidine-4-carboxamide

ID: ALA4779684

Chembl Id: CHEMBL4779684

PubChem CID: 162663559

Max Phase: Preclinical

Molecular Formula: C33H40FN3O2

Molecular Weight: 529.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccc(C)cc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C33H40FN3O2/c1-3-31(38)37(25-29-14-12-26(2)13-15-29)33(32(39)35-20-16-28-10-7-11-30(34)24-28)18-22-36(23-19-33)21-17-27-8-5-4-6-9-27/h4-15,24H,3,16-23,25H2,1-2H3,(H,35,39)

Standard InChI Key:  IRCOQIHJSJQISO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779684

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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: 529.70

Molecular Weight (Monoisotopic): 529.3105

AlogP: 5.31

#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: 8.73

CX LogP: 5.67

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.12

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