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

ID: ALA4740220

Chembl Id: CHEMBL4740220

PubChem CID: 162644535

Max Phase: Preclinical

Molecular Formula: C30H36N4O3

Molecular Weight: 500.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1ccncc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C30H36N4O3/c1-3-28(35)34(23-25-13-18-31-19-14-25)30(29(36)32-26-9-11-27(37-2)12-10-26)16-21-33(22-17-30)20-15-24-7-5-4-6-8-24/h4-14,18-19H,3,15-17,20-23H2,1-2H3,(H,32,36)

Standard InChI Key:  YICWVMVFCWIKME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4740220

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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: 500.64

Molecular Weight (Monoisotopic): 500.2787

AlogP: 4.54

#Rotatable Bonds: 10

Polar Surface Area: 74.77

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.66

CX Basic pKa: 8.71

CX LogP: 3.65

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.08

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