WIN 51,708   Click here for help

GtoPdb Ligand ID: 339

Synonyms: WIN-51708 | WIN51,708
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 50.42
Molecular weight 439.26
XLogP 6.76
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C#CC1(O)CCC2C1(C)CCC1C2CCC2C1(C)Cc1cn3c(nc1C2)nc1c3cccc1
Isomeric SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cn3c(nc1C2)nc1c3cccc1
InChI InChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3/t19-,20+,21-,22-,27-,28-,29-/m0/s1
InChI Key AIIXYCDTEGICEE-HZVAOYAWSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(3S,4S,7S,8R,11S,12R,15S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.0^{3,15}.0^{4,12}.0^{7,11}.0^{19,27}.0^{21,26}]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
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WIN-51708 | WIN51,708
Database Links Click here for help
ChEMBL Ligand CHEMBL2206331
GtoPdb PubChem SID 135651325
PubChem CID 9803245
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