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
SMILES / InChI / InChIKey
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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)
InChI Key PPHTXRNHTVLQED-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
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
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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