tigecycline   Click here for help

GtoPdb Ligand ID: 10929

Synonyms: GAR-936 | GAR936 | Tygacil® | WAY-GAR-936
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 205.76
Molecular weight 585.28
XLogP 1.39
No. Lipinski's rules broken 2
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Canonical SMILES O=C(Nc1cc(N(C)C)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CNC(C)(C)C
Isomeric SMILES O=C(Nc1cc(N(C)C)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CNC(C)(C)C
InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8115 tigecycline
Synonyms Click here for help
GAR-936 | GAR936 | Tygacil® | WAY-GAR-936
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Tigecycline, GAR-936
Other databases
BindingDB Ligand 50247905
CAS Registry No. 220620-09-7 (source: WHO INN record)
ChEMBL Ligand CHEMBL376140
DrugBank Ligand DB00560
GtoPdb PubChem SID 405560370
PubChem CID 54686904
Search Google for chemical match using the InChIKey SOVUOXKZCCAWOJ-HJYUBDRYSA-N
Search Google for chemicals with the same backbone SOVUOXKZCCAWOJ
Search PubMed clinical trials tigecycline
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UniChem Compound Search for chemical match using the InChIKey SOVUOXKZCCAWOJ-HJYUBDRYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SOVUOXKZCCAWOJ-HJYUBDRYSA-N