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

ID: ALA4751491

Chembl Id: CHEMBL4751491

PubChem CID: 162651945

Max Phase: Preclinical

Molecular Formula: C29H35N3O3S

Molecular Weight: 505.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(Cc1cccs1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C29H35N3O3S/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:  XQGVSLZEYOIFTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751491

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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: 505.68

Molecular Weight (Monoisotopic): 505.2399

AlogP: 5.21

#Rotatable Bonds: 10

Polar Surface Area: 61.88

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.66

CX Basic pKa: 8.67

CX LogP: 4.78

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.41

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