RM65   Click here for help

GtoPdb Ligand ID: 7029

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 2
Rotatable bonds 11
Topological polar surface area 127.26
Molecular weight 596.18
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(SC1c2ccccc2Oc2c1cccc2)C)NCCNC(=O)C(SC1c2ccccc2Oc2c1cccc2)C
Isomeric SMILES O=C(C(SC1c2ccccc2Oc2c1cccc2)C)NCCNC(=O)C(SC1c2ccccc2Oc2c1cccc2)C
InChI InChI=1S/C34H32N2O4S2/c1-21(41-31-23-11-3-7-15-27(23)39-28-16-8-4-12-24(28)31)33(37)35-19-20-36-34(38)22(2)42-32-25-13-5-9-17-29(25)40-30-18-10-6-14-26(30)32/h3-18,21-22,31-32H,19-20H2,1-2H3,(H,35,37)(H,36,38)
InChI Key KBXOGBYQKMAAIA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(9H-xanthen-9-ylsulfanyl)-N-{2-[2-(9H-xanthen-9-ylsulfanyl)propanamido]ethyl}propanamide
Database Links Click here for help
ChEMBL Ligand CHEMBL61824
GtoPdb PubChem SID 178103608
PubChem CID 23656549
Search Google for chemical match using the InChIKey KBXOGBYQKMAAIA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KBXOGBYQKMAAIA
UniChem Compound Search for chemical match using the InChIKey KBXOGBYQKMAAIA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KBXOGBYQKMAAIA-UHFFFAOYSA-N