General Information of Drug (ID: DMG0OUD)

Drug Name
GS4071
Synonyms
Oseltamivir acid; 187227-45-8; Oseltamivir carboxylate; Oseltamivir (acid); GS 4071; Ro 64-0802; UNII-K6106LV5Q8; CHEMBL674; CHEBI:73139; K6106LV5Q8; GS-4071; (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid; 5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1-CARBOXYLIC ACID; 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-; (3r,4r,5s)-4-(Acetylamino)-5-Amino-3-(Pentan-3-Yloxy)cyclohex-1-Ene-1-Carboxylic Acid; G39; Oseltamivir-carboxylate; 2,4-diamino triazine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 284.35
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Bioavailability
75% of drug becomes completely available to its intended biological destination(s) [3]
Elimination
2% of drug is excreted from urine in the unchanged form [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 2.71264 micromolar/kg/day [4]
Chemical Identifiers
Formula
C14H24N2O4
IUPAC Name
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
Canonical SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKey
NENPYTRHICXVCS-YNEHKIRRSA-N
Cross-matching ID
PubChem CID
449381
ChEBI ID
CHEBI:73139
CAS Number
187227-45-8
DrugBank ID
DB02600
TTD ID
D06IDO
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antiviral agents active against influenza A viruses. Nat Rev Drug Discov. 2006 Dec;5(12):1015-25.
2 BDDCS applied to over 900 drugs
3 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose