Details of the Drug

General Information of Drug (ID: DMSJDTY)

• Drug Name: Menadione
• Synonyms: menadione; 58-27-5; Vitamin K3; 2-Methyl-1,4-naphthoquinone; Menaphthone; 2-methylnaphthalene-1,4-dione; 2-Methylnaphthoquinone; Thyloquinone; Panosine; Klottone; Kayquinone; Kappaxin; Kayklot; Kolklot; 2-Methyl-1,4-naphthalenedione; Menaphthon; Menadion; Kipca; Kanone; Mitenone; Kativ-G; Kaergona; Aquinone; Prokayvit; Mitenon; Koaxin; Kaykot; Kareon; Hemodal; Aquakay; Synkay; Karcon; K-Thrombyl; K-Vitan; Kipca-Oil Soluble; Juva-K; Vitamin K2(0); Vitamin K0; Menaquinone 0; Vitamin K 3; Menaphtone; Menadionum; 2-Methyl-1,4-naphthochinon; Usaf; Aquakay; Klottone;Koaxin; Memodol; Methylnaphthoquinone; Vicasol; Menadione semiquinone; M0373; VK3; Kappaxan (VAN); Kappaxin (TN); Kipca, oil soluble; Menadione (K3); Menadione (USP); Menadione [USAN:BAN]; Usaf ek-5185; Vitamin-K3; Methyl-1,4-naphthalenedione; Methyl-1,4-naphthoquinone; Vitamin K3 : 2-Methyl-1,4-naphthoquinone; 1,4-Naphthalenedione, 2-methyl-,radical ion(1-); 2-Methyl-1,4-naftochinon; 2-Methyl-1,4-naftochinon [Czech]; 2-Methyl-1,4-naphthochinon [German]; 2-methyl-1,4-naphthoquinone, 5; 3-Methyl-1,4-naphthoquinone; Ascorbic acid/menadione; Triglycyl-lysine-vasopressin

Indication

Disease Entry	ICD 11	Status	REF
Vitamin K deficiency	5B59	Approved	[1]
Prostate cancer	2C82.0	Phase 2	[2]

• Therapeutic Class: Vitamins
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 172.18
  Topological Polar Surface Area (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• ADMET Property:
  Absorption: The absorption of drug is 10-80% [3]
  Metabolism: The drug is metabolized via the hepatic [3]
• Chemical Identifiers:
  Formula: C11H8O2
  IUPAC Name: 2-methylnaphthalene-1,4-dione
  Canonical SMILES: CC1=CC(=O)C2=CC=CC=C2C1=O
  InChI: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
  InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4055
  ChEBI ID: CHEBI:28869
  CAS Number: 58-27-5
  DrugBank ID: DB00170
  TTD ID: D03GET
  VARIDT ID: DR01167
  INTEDE ID: DR1022

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldehyde oxidase (AOX1)	TT3MOS2	AOXA_HUMAN	Inhibitor	[4], [5]
Vasopressin V1 receptor (V1R)	TTPFZJ1	NOUNIPROTAC	Agonist	[6]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[7]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2E1 (CYP2E1)	DEVDYN7	CP2E1_HUMAN	Substrate	[8]
Cytochrome P450 1A1 (CYP1A1)	DE6OQ3W	CP1A1_HUMAN	Substrate	[9]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[9]
Methylenetetrahydrofolate reductase (MTHFR)	DEOXTPZ	MTHR_HUMAN	Substrate	[10]
NADPH-dependent carbonyl reductase 1 (CBR1)	DE9JFMC	CBR1_HUMAN	Substrate	[11]
Methionine synthase reductase (MTRR)	DE6NIY9	MTRR_HUMAN	Substrate	[12]
NADPH:quinone reductase (CRYZ)	DE8RYV5	QOR_HUMAN	Substrate	[13]
NADPH-dependent carbonyl reductase 3 (CBR3)	DEIVKZ8	CBR3_HUMAN	Substrate	[14]
Nitroreductase (NTR)	DEPG9C0	A0A5K1UB29_SALTM	Substrate	[15], [16]
Sepiapterin reductase (SPR)	DEJVDAT	SPRE_HUMAN	Substrate	[17]

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