ritonavir   

GtoPdb Ligand ID: 8804

Synonyms: A-84538 | ABBOTT-84538 | ABT 538 | ABT-538 | Norvir®
ritonavir is an approved drug (EMA & FDA (1996))
Compound class: Synthetic organic
Comment: Ritonavir is an orally bioavailable antiviral that is generally administered in combination with other anti-HIV or anti-HCV drugs.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 22
Topological polar surface area 202.26
Molecular weight 720.31
XLogP 3.94
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(C(CC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1
Isomeric SMILES O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1
InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChI Key NCDNCNXCDXHOMX-XGKFQTDJSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (EMA & FDA (1996))
IUPAC Name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-di(phenyl)hexan-2-yl]carbamate
International Nonproprietary Names
INN number INN
7449 ritonavir
Synonyms
A-84538 | ABBOTT-84538 | ABT 538 | ABT-538 | Norvir®
Comments
Ritonavir is an orally bioavailable antiviral that is generally administered in combination with other anti-HIV or anti-HCV drugs.
Database Links
CAS Registry No. 155213-67-5 (source: PubChem)
ChEMBL Ligand CHEMBL163
DrugCentral Ligand 2391
GtoPdb PubChem SID 252827462
Immunopaedia Search ritonavir
PubChem CID 392622
RCSB PDB Ligand RIT
Search Google for chemical match using the InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-N
Search Google for chemicals with the same backbone NCDNCNXCDXHOMX
Search PubMed clinical trials ritonavir
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Search UniChem for chemical match using the InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-N
Search UniChem for chemicals with the same backbone NCDNCNXCDXHOMX
SynPHARM 82822 (in complex with CYP3A4)
Wikipedia Ritonavir

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Tocris
Ritonavir
Cat. No. 5856