BIBO3304   Click here for help

GtoPdb Ligand ID: 1528

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 177.72
Molecular weight 529.28
XLogP 2.07
No. Lipinski's rules broken 2
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Canonical SMILES O=C(C(NC(=O)C(c1ccccc1)c1ccccc1)CCCN=C(N)N)NCc1ccc(cc1)CNC(=O)N
Isomeric SMILES O=C([C@H](NC(=O)C(c1ccccc1)c1ccccc1)CCCN=C(N)N)NCc1ccc(cc1)CNC(=O)N
InChI InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand BIBO3304
Other databases
BindingDB Ligand 50343731
CAS Registry No. 191868-13-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1774204
GtoPdb PubChem SID 135649991
PubChem CID 5311022
Search Google for chemical match using the InChIKey TVMJSGGZULFVCZ-XMMPIXPASA-N
Search Google for chemicals with the same backbone TVMJSGGZULFVCZ
UniChem Compound Search for chemical match using the InChIKey TVMJSGGZULFVCZ-XMMPIXPASA-N
UniChem Connectivity Search for chemical match using the InChIKey TVMJSGGZULFVCZ-XMMPIXPASA-N

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BIBO 3304 trifluoroacetate (links to external site)
Cat. No. 2412