Details of the Drug

General Information of Drug (ID: DMCIJBH)

• Drug Name: DU-176B
• Synonyms: Edoxaban

Indication

Disease Entry	ICD 11	Status	REF
Atrial fibrillation	BC81.3	Approved	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 738.3
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 6
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 12
• ADMET Property:
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1-2 h [3]
  Bioavailability: The bioavailability of drug is 62% [3]
  Clearance: The clearance of drug is 22 L/h [4]
  Half-life: The concentration or amount of drug in body reduced by one-half in 10 - 14 hours [5]
  Metabolism: The drug is metabolized via the CYP3A4 [3]
  Vd: The volume of distribution (Vd) of drug is 107 L [4]
• Chemical Identifiers:
  Formula: C31H40ClN7O8S2
  IUPAC Name: N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C.O
  InChI: InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1
  InChIKey: PSMMNJNZVZZNOI-SJILXJHISA-N
• Cross-matching ID:
  PubChem CID: 25022378
  ChEBI ID: CHEBI:85974
  CAS Number: 1229194-11-9
  TTD ID: D0C3BS
  VARIDT ID: DR00166
  INTEDE ID: DR0558

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Modulator	[6]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[7]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[8]

Molecular Expression Atlas of This Drug

• The Studied Disease: Atrial fibrillation
• ICD Disease Classification: BC81.3

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Coagulation factor Xa (F10)	DTT	F10	4.84E-02	-0.28	-0.9
P-glycoprotein 1 (ABCB1)	DTP	P-GP	2.04E-02	-1.13E+00	-1.00E+00
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	5.84E-01	-1.61E-01	-3.61E-01

References

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