LY53857   Click here for help

GtoPdb Ligand ID: 183

Synonyms: LY 53857 | LY-53,857
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 5
Topological polar surface area 54.7
Molecular weight 384.24
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(O)C)OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C(C)C
Isomeric SMILES CC(C(O)C)OC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(C)C
InChI InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1
InChI Key JQYLIGHHVGCTPR-LYRPIDSHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-hydroxybutan-2-yl (2R,4R,7R)-6-methyl-11-(propan-2-yl)-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 53857 | LY-53,857
Database Links Click here for help
CAS Registry No. 32896-53-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1356280
GtoPdb PubChem SID 135650560
PubChem CID 3034814
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