tetralin_urea analogue (7o)   Click here for help

GtoPdb Ligand ID: 1319

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 1
Rotatable bonds 8
Topological polar surface area 62.61
Molecular weight 483.22
XLogP 3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc2c(c1)CC(CC2)N(C(=O)Nc1ccc(c(c1)Cl)F)CCCN1CCN(CC1)C
Isomeric SMILES N#Cc1ccc2c(c1)CC(CC2)N(C(=O)Nc1ccc(c(c1)Cl)F)CCCN1CCN(CC1)C
InChI InChI=1S/C26H31ClFN5O/c1-31-11-13-32(14-12-31)9-2-10-33(26(34)30-22-6-8-25(28)24(27)17-22)23-7-5-20-4-3-19(18-29)15-21(20)16-23/h3-4,6,8,15,17,23H,2,5,7,9-14,16H2,1H3,(H,30,34)
InChI Key GQGGDNLJDZHJKN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(3-chloro-4-fluorophenyl)-1-(7-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
Database Links Click here for help
BindingDB Ligand 50203352
ChEMBL Ligand CHEMBL384701
GtoPdb PubChem SID 135651251
PubChem CID 11691555
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