LY108742   Click here for help

GtoPdb Ligand ID: 179

Synonyms: LY 108742 | LY-108742
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 1
Rotatable bonds 4
Topological polar surface area 54.7
Molecular weight 356.21
XLogP 2.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C)C)O
Isomeric SMILES CC(C(OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C)C)O
InChI InChI=1S/C21H28N2O3/c1-12(24)13(2)26-21(25)15-8-17-16-6-5-7-18-20(16)14(10-22(18)3)9-19(17)23(4)11-15/h5-7,10,12-13,15,17,19,24H,8-9,11H2,1-4H3
InChI Key YLCYDARNSJPGCV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-hydroxybutan-2-yl 6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
Synonyms Click here for help
LY 108742 | LY-108742
Database Links Click here for help
ChEMBL Ligand CHEMBL53958
GtoPdb PubChem SID 135650541
PubChem CID 13878027
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