N-(4-Methoxyphenyl)-1-phenethyl-4-(N-phenylpropionamido)-piperidine-4-carboxamide

ID: ALA4781906

Chembl Id: CHEMBL4781906

PubChem CID: 162664997

Max Phase: Preclinical

Molecular Formula: C30H35N3O3

Molecular Weight: 485.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(c1ccccc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C30H35N3O3/c1-3-28(34)33(26-12-8-5-9-13-26)30(29(35)31-25-14-16-27(36-2)17-15-25)19-22-32(23-20-30)21-18-24-10-6-4-7-11-24/h4-17H,3,18-23H2,1-2H3,(H,31,35)

Standard InChI Key:  MVPVHNJVJGZWCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781906

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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: 485.63

Molecular Weight (Monoisotopic): 485.2678

AlogP: 5.15

#Rotatable Bonds: 9

Polar Surface Area: 61.88

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.65

CX Basic pKa: 8.65

CX LogP: 4.80

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -0.91

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