FR190997   Click here for help

GtoPdb Ligand ID: 668

Synonyms: FR 190997 | FR-190997
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 122.75
Molecular weight 697.19
XLogP 5.73
No. Lipinski's rules broken 2
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Canonical SMILES CNC(=O)c1ccc(cc1)C=CC(=O)NCC(=O)N(c1ccc(c(c1Cl)COc1cccc2c1nc(C)cc2OCc1ccccn1)Cl)C
Isomeric SMILES CNC(=O)c1ccc(cc1)/C=C/C(=O)NCC(=O)N(c1ccc(c(c1Cl)COc1cccc2c1nc(C)cc2OCc1ccccn1)Cl)C
InChI InChI=1S/C37H33Cl2N5O5/c1-23-19-32(48-21-26-7-4-5-18-41-26)27-8-6-9-31(36(27)43-23)49-22-28-29(38)15-16-30(35(28)39)44(3)34(46)20-42-33(45)17-12-24-10-13-25(14-11-24)37(47)40-2/h4-19H,20-22H2,1-3H3,(H,40,47)(H,42,45)/b17-12+
Classification Click here for help
Compound class Synthetic organic
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Synonyms Click here for help
FR 190997 | FR-190997
Database Links Click here for help
Specialist databases
GPCRdb Ligand FR190997
Other databases
BindingDB Ligand 50146899
CAS Registry No. 193344-25-1 (source: Scifinder)
ChEMBL Ligand CHEMBL99869
GtoPdb PubChem SID 135650287
PubChem CID 5311114
Search Google for chemical match using the InChIKey YFMDLMSUZMRKKH-SFQUDFHCSA-N
Search Google for chemicals with the same backbone YFMDLMSUZMRKKH
UniChem Compound Search for chemical match using the InChIKey YFMDLMSUZMRKKH-SFQUDFHCSA-N
UniChem Connectivity Search for chemical match using the InChIKey YFMDLMSUZMRKKH-SFQUDFHCSA-N