lixivaptan   Click here for help

GtoPdb Ligand ID: 2238

Synonyms: VPA-985 | VPA985 | WAY-VPA-985
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 54.34
Molecular weight 473.13
XLogP 6.8
No. Lipinski's rules broken 1
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Canonical SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2)C
Isomeric SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2)C
InChI InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
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
8006 lixivaptan
Synonyms Click here for help
VPA-985 | VPA985 | WAY-VPA-985
Database Links Click here for help
Specialist databases
GPCRdb Ligand lixivaptan
Other databases
BindingDB Ligand 50065115
CAS Registry No. 168079-32-1 (source: Scifinder)
ChEMBL Ligand CHEMBL49429
GtoPdb PubChem SID 135650528
PubChem CID 172997
Search Google for chemical match using the InChIKey PPHTXRNHTVLQED-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PPHTXRNHTVLQED
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UniChem Compound Search for chemical match using the InChIKey PPHTXRNHTVLQED-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PPHTXRNHTVLQED-UHFFFAOYSA-N
Wikipedia Lixivaptan