Details of the Drug

General Information of Drug (ID: DMM3L6Z)

• Drug Name: Ketobemidone
• Synonyms: Ketobemidone hydrochloride; Cliradon hydrochloride; Ketobimedon hydrochloride; UNII-U9U6LTV80K; 5965-49-1; EINECS 227-749-8; U9U6LTV80K; 1-Methyl-4-(m-hydroxyphenyl)piperidine-4-ethylketone hydrochloride; Ketobemidone HCl; 1-Propanone, 1-(4-(m-hydroxyphenyl)-1-methyl-4-piperidyl)-, hydrochloride; Ketogan (TN); AC1L2YOJ; 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one hydrochloride(1:1); AC1Q5G7W; SCHEMBL9706814; 469-79-4 (Parent); DTXSID00208327; LS-123062; D08101

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 247.33
  Topological Polar Surface Area (xlogp); 1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• ADMET Property:
  Bioavailability: The bioavailability of drug is 34% [2]
  Clearance: The drug present in the plasma can be removed from the body at the rate of 9.2 mL/min/kg [3]
  Half-life: The concentration or amount of drug in body reduced by one-half in 2.42 +/- 0.41 hours [3]
  Metabolism: The drug is metabolized via the conjugation of the phenolic hydroxyl group, and by N-desmethylation [2]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 3.4654 micromolar/kg/day [4]
  Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.48 L/kg [3]
• Chemical Identifiers:
  Formula: C15H21NO2
  IUPAC Name: 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
  Canonical SMILES: CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O
  InChI: InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
  InChIKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10101
  ChEBI ID: CHEBI:6125
  CAS Number: 469-79-4
  DrugBank ID: DB06738
  TTD ID: D04BCW
  INTEDE ID: DR0905

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor (OPR)	TTN4QDT	NOUNIPROTAC	Modulator	[5], [1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[6]
Cytochrome P450 2C9 (CYP2C9)	DE5IED8	CP2C9_HUMAN	Substrate	[6]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[6]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[6]
Cytochrome P450 2C8 (CYP2C8)	DES5XRU	CP2C8_HUMAN	Substrate	[6]
Prostaglandin G/H synthase 1 (COX-1)	DE073H6	PGH1_HUMAN	Substrate	[7]
UDP-glucuronosyltransferase 1A9 (UGT1A9)	DE85D2P	UD19_HUMAN	Substrate	[7]

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