N-(3-Fluorophenethyl)-4-(N-(furan-2-ylmethyl)propionamido)-1-phenethylpiperidine-4-carboxamide

ID: ALA4783653

Chembl Id: CHEMBL4783653

PubChem CID: 162666206

Max Phase: Preclinical

Molecular Formula: C30H36FN3O3

Molecular Weight: 505.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccco1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C30H36FN3O3/c1-2-28(35)34(23-27-12-7-21-37-27)30(29(36)32-17-13-25-10-6-11-26(31)22-25)15-19-33(20-16-30)18-14-24-8-4-3-5-9-24/h3-12,21-22H,2,13-20,23H2,1H3,(H,32,36)

Standard InChI Key:  NLYJPYOXSQKJEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783653

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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: 505.63

Molecular Weight (Monoisotopic): 505.2741

AlogP: 4.59

#Rotatable Bonds: 11

Polar Surface Area: 65.79

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: 8.64

CX LogP: 4.22

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.25

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