IN-3   Click here for help

GtoPdb Ligand ID: 5584

Synonyms: analogue 24 [PMID: 11551758] [1] | IN 3
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 10
Topological polar surface area 61.02
Molecular weight 562.37
XLogP 7.1
No. Lipinski's rules broken 1
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Canonical SMILES Cc1cc(C)cc(c1)c1[nH]c2c(c1C(CNCCc1ccncc1)C)cc(cc2)C(C(=O)N1CC2CCC1CC2)(C)C
Isomeric SMILES Cc1cc(C)cc(c1)c1[nH]c2c(c1[C@@H](CNCCc1ccncc1)C)cc(cc2)C(C(=O)N1CC2CCC1CC2)(C)C
InChI InChI=1S/C37H46N4O/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-39-17-14-27-12-15-38-16-13-27)32-21-30(8-11-33(32)40-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11-13,15-16,18-21,26,28,31,39-40H,6-7,9-10,14,17,22-23H2,1-5H3/t26-,28?,31?/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
analogue 24 [PMID: 11551758] [1] | IN 3
Database Links Click here for help
Specialist databases
GPCRdb Ligand IN-3
Other databases
CAS Registry No. 255863-81-1 (source: Scifinder)
ChEMBL Ligand CHEMBL314260
GtoPdb PubChem SID 178102219
PubChem CID 10231401
Search Google for chemical match using the InChIKey GGVFLXSCFPVLMS-WPCLDFDBSA-N
Search Google for chemicals with the same backbone GGVFLXSCFPVLMS
UniChem Compound Search for chemical match using the InChIKey GGVFLXSCFPVLMS-WPCLDFDBSA-N
UniChem Connectivity Search for chemical match using the InChIKey GGVFLXSCFPVLMS-WPCLDFDBSA-N