WIN 62,577   Click here for help

GtoPdb Ligand ID: 340

Synonyms: WIN-62577 | WIN62,577
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 437.25
XLogP 5.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C#CC1(O)CCC2C1(C)CCC1C2CCC2=Cc3c(CC12C)cn1c(n3)nc2c1cccc2
Isomeric SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cn1c(n3)nc2c1cccc2
InChI InChI=1S/C29H31N3O/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/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20-,21+,22+,27+,28+,29+/m1/s1
InChI Key YBCYJDNOPAFFOW-XOAARHKISA-N
Classification Click here for help
Compound class Synthetic organic
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WIN-62577 | WIN62,577
Database Links Click here for help
CAS Registry No. 144177-32-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1256845
GtoPdb PubChem SID 135651327
PubChem CID 15118529
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