4-(N-(Furan-2-ylmethyl)propionamido)-N-(4-methoxyphenyl)-1-phenethylpiperidine-4-carboxamide

ID: ALA4751847

Chembl Id: CHEMBL4751847

PubChem CID: 162652836

Max Phase: Preclinical

Molecular Formula: C29H35N3O4

Molecular Weight: 489.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccco1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C29H35N3O4/c1-3-27(33)32(22-26-10-7-21-36-26)29(28(34)30-24-11-13-25(35-2)14-12-24)16-19-31(20-17-29)18-15-23-8-5-4-6-9-23/h4-14,21H,3,15-20,22H2,1-2H3,(H,30,34)

Standard InChI Key:  CRRABJGXEDYUER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751847

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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: 489.62

Molecular Weight (Monoisotopic): 489.2628

AlogP: 4.74

#Rotatable Bonds: 10

Polar Surface Area: 75.02

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 8.64

CX LogP: 3.93

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.17

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