Details of the Drug

General Information of Drug (ID: DMBAUED)

Drug Name

Anileridine

Synonyms

Adopol; Alidine; Anileridina; Anileridinum; Apidol; Apodol; Leritin; Nipecotan; Anileridina [INN-Spanish]; Anileridine [INN:BAN]; Anileridinum [INN-Latin]; Leritine (TN); Anileridine (USP/INN); N-beta-(p-Aminophenyl)ethylnormeperidine; Ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate; Ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate; Ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate; Isonipecotic acid, 1-(p-aminophenethyl)-4-phenyl-, ethyl ester; Ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate; N-(beta-(p-Aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine; 1-(2-(4-Aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester; 1-(p-Aminophenethyl)-4-phenylisonipecotic acid ethyl ester; 1-(p-Aminophenethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester; 1-[2-(4-Aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester; 4-Piperidinecarboxylic acid, 1-(2-(4-aminophenyl)ethyl)-4-phenyl-, ethyl ester; 4-Piperidinecarboxylic acid, 1-[2-(4-aminophenyl)ethyl]-4-phenyl-, ethyl ester

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Approved	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.5

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is absorbed by all routes of administration []
Metabolism: The drug is metabolized via the hepatic []
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 9.44733 micromolar/kg/day [2]

Chemical Identifiers

Formula: C22H28N2O2
IUPAC Name: ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3
InChI: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
InChIKey: LKYQLAWMNBFNJT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8944
ChEBI ID: CHEBI:61203
CAS Number: 144-14-9
DrugBank ID: DB00913
TTD ID: D0X6HD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7115).
2	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
3	Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34.