Details of the Drug

General Information of Drug (ID: DMQIMTK)

• Drug Name: Ombitasvir
• Synonyms: 2302768XJ8; ABT 267; ABT-267; ABT-267;ABT267;ABT 267; ABT267; CHEBI:85183; CHEMBL3127326; CS-5330; DB09296; Ombitasvir; Ombitasvir (USAN); Ombitasvir [USAN:INN]; Ombitasvir pound>>ABT-267; Ombitasvir(ABT-267); SB16895; SCHEMBL8542284; UNII-2302768XJ8; ZINC150601177; dimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C	1E51	Approved	[1]

• Therapeutic Class: Antiviral Agent
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 894.127
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 16
  Hydrogen Bond Donor Count; 4
  Hydrogen Bond Acceptor Count; 9
• ADMET Property:
  Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 280 mcgh/L [2]
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1-2 h [2]
  Elimination: Ombitasvir is mainly excreted in the feces (90.2%) with very little excreted in the urine (1.91%) []
  Half-life: The concentration or amount of drug in body reduced by one-half in 21 - 25 hours []
  Metabolism: The drug is metabolized via the amide hydrolysis followed by CYP2C8-mediated oxidative metabolism []
  Vd: The volume of distribution (Vd) of drug is 173 L []
• Chemical Identifiers:
  Formula: C50H67N7O8
  IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
  Canonical SMILES: CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
  InChI: InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
  InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
• Cross-matching ID:
  PubChem CID: 54767916
  ChEBI ID: CHEBI:85183
  CAS Number: 1258226-87-7
  DrugBank ID: DB09296
  VARIDT ID: DR01311

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[3]

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [2] Pharmacokinetic/pharmacodynamic evaluation of deflazacort in comparison to methylprednisolone and prednisolone. Pharm Res. 1995 Jul;12(7):1096-100.
• [3] Tarascon Pocket Pharmacopoeia 2018 Classic Shirt-Pocket Edition.