bepafant   Click here for help

GtoPdb Ligand ID: 6078

Synonyms: WEB-2170 | WEB2170
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 100.33
Molecular weight 467.12
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1Cc2c(C1)c1c(s2)n2c(C)nnc2CN=C1c1ccccc1Cl)N1CCOCC1
Isomeric SMILES O=C(C1Cc2c(C1)c1c(s2)n2c(C)nnc2CN=C1c1ccccc1Cl)N1CCOCC1
InChI InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3
InChI Key FWYVRZOREBYLCY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
6366 bepafant
Synonyms Click here for help
WEB-2170 | WEB2170
Database Links Click here for help
CAS Registry No. 114776-28-2 (source: SciFinder)
ChEMBL Ligand CHEMBL325439
GtoPdb PubChem SID 178102699
PubChem CID 65923
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