Details of the Drug

General Information of Drug (ID: DMH75KV)

• Drug Name: Acenocoumarol
• Synonyms: Acenocoumarin; Acenocoumarolum; Acenocumarol; Acenocumarolo; Acenocumarolum; Acenokumarin; Ascumar; Minisintrom; Neositron;Nicoumalone; Nicumalon; Nitrovarfarian; Nitrowarfarin; Sincoumar; Sinkumar; Sinthrom; Sinthrome; Sintrom; Sintroma; Syncoumar; Syncumar; Synthrom; Syntrom; Zotil; Acenocoumarol Alliance Brand; Acenocoumarol Novartis Brand; Acenocoumarol [INN]; Acenocumarolo [DCIT]; Acenokumarin [Czech]; Alliance Brand of Acenocoumarol; Ciba Geigy Brand of Acenocoumarol; Mini Sintrom; Novartis Brand of Acenocoumarol; G 23350; Acenocoumarol (INN); Acenocoumarol Ciba-Geigy Brand; Acenocoumarolum [INN-Latin]; Ciba-Geigy Brand of Acenocoumarol; G-23350; Mini-sintrom; Sinthrome (TN); Sintrom (TN); AB-014/25000129; G-23,350; Mini-sintrom (TN); Nitrophenylacetylethyl-4-hydroxycoumarine; 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-4h-chromen-4-one; 2-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-4-one; 3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-para-nitrobenzyl)-4-hydroxy-coumarin; 3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin; 4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one;4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Approved	[1]

• Therapeutic Class: Anticoagulants
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 353.3
  Topological Polar Surface Area (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• ADMET Property:
  Bioavailability: The bioavailability of drug is 60% [2]
  Clearance: The drug present in the plasma can be removed from the body at the rate of 1.28 mL/min/kg [3]
  Half-life: The concentration or amount of drug in body reduced by one-half in 8 - 11 hours [3]
  Metabolism: The drug is metabolized via the liver [2]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.56604 micromolar/kg/day [4]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.02% [3]
  Vd: The volume of distribution (Vd) of drug is 0.078 L/kg [5]
• Chemical Identifiers:
  Formula: C19H15NO6
  IUPAC Name: 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
  Canonical SMILES: CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O
  InChI: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
  InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 54676537
  ChEBI ID: CHEBI:53766
  CAS Number: 152-72-7
  DrugBank ID: DB01418
  TTD ID: D05HFY
  INTEDE ID: DR0036

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vitamin K epoxide reductase complex 1 (VKORC1)	TTEUC8H	VKOR1_HUMAN	Inhibitor	[6], [7], [8]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[9]
Cytochrome P450 2C9 (CYP2C9)	DE5IED8	CP2C9_HUMAN	Substrate	[10]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[11]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[11]

References

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