XE991   

GtoPdb Ligand ID: 2596

Synonyms: LS-190926
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 42.85
Molecular weight 376.16
XLogP 5.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
Isomeric SMILES O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
InChI InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
InChI Key KHJFBUUFMUBONL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
10,10-bis(pyridin-4-ylmethyl)anthracen-9-one
Synonyms
LS-190926
Database Links
CAS Registry No. 122955-42-4 (source: Scifinder)
ChEMBL Ligand CHEMBL342375
GtoPdb PubChem SID 135651334
PubChem CID 656732
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