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

ID: ALA4760974

Chembl Id: CHEMBL4760974

PubChem CID: 77461241

Max Phase: Preclinical

Molecular Formula: C30H41N3O2

Molecular Weight: 475.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCCC2)CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C30H41N3O2/c1-2-28(34)33(27-17-11-6-12-18-27)30(29(35)31-26-15-9-3-4-10-16-26)20-23-32(24-21-30)22-19-25-13-7-5-8-14-25/h5-8,11-14,17-18,26H,2-4,9-10,15-16,19-24H2,1H3,(H,31,35)

Standard InChI Key:  LZGHUZDVFBBPKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760974

   N-cycloheptyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxamide

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: 475.68

Molecular Weight (Monoisotopic): 475.3199

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.65

CX LogP: 5.18

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -0.77

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