ZD6021   Click here for help

GtoPdb Ligand ID: 2109

Synonyms: ZD 6021 | ZD-6021
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 83.62
Molecular weight 631.18
XLogP 6.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc2ccccc2c(c1)C(=O)N(CC(c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)c1ccccc1S(=O)C)C
Isomeric SMILES N#Cc1cc2ccccc2c(c1)C(=O)N(C[C@H](c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)c1ccccc1[S@@](=O)C)C
InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
InChI Key SJHZTGDJTIZMSK-KPRDSAADSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
Synonyms Click here for help
ZD 6021 | ZD-6021
Database Links Click here for help
BindingDB Ligand 50279775
CAS Registry No. 255049-08-2 (source: Scifinder)
ChEMBL Ligand CHEMBL129683
GtoPdb PubChem SID 135651357
PubChem CID 9852253
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