SDZ-216525   Click here for help

GtoPdb Ligand ID: 78

Synonyms: SDZ 216-525
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 1
Rotatable bonds 8
Topological polar surface area 111.4
Molecular weight 496.18
XLogP 3.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)c1[nH]c2c(c1)c(ccc2)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
Isomeric SMILES COC(=O)c1[nH]c2c(c1)c(ccc2)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
InChI InChI=1S/C25H28N4O5S/c1-34-25(31)21-17-19-20(26-21)8-6-9-22(19)28-15-13-27(14-16-28)11-4-5-12-29-24(30)18-7-2-3-10-23(18)35(29,32)33/h2-3,6-10,17,26H,4-5,11-16H2,1H3
InChI Key LPPRLWFUMJHAKF-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-[4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperazin-1-yl]-1H-indole-2-carboxylate
Synonyms Click here for help
SDZ 216-525
Database Links Click here for help
CAS Registry No. 141533-35-9 (source: Scifinder)
GtoPdb PubChem SID 135651033
PubChem CID 3037456
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