4-(N-(3-Chlorobenzyl)propionamido)-N-(3-fluorophenethyl)-1-phenethylpiperidine-4-carboxamide

ID: ALA4755700

Chembl Id: CHEMBL4755700

PubChem CID: 162655722

Max Phase: Preclinical

Molecular Formula: C32H37ClFN3O2

Molecular Weight: 550.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1cccc(Cl)c1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C32H37ClFN3O2/c1-2-30(38)37(24-27-11-6-12-28(33)22-27)32(31(39)35-18-14-26-10-7-13-29(34)23-26)16-20-36(21-17-32)19-15-25-8-4-3-5-9-25/h3-13,22-23H,2,14-21,24H2,1H3,(H,35,39)

Standard InChI Key:  LUXSQYWXHYZGKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755700

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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: 550.12

Molecular Weight (Monoisotopic): 549.2558

AlogP: 5.65

#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: 8.71

CX LogP: 5.76

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -1.29

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