LY456066   Click here for help

GtoPdb Ligand ID: 3347

Synonyms: LY 456066 | LY-456066
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 2
Rotatable bonds 5
Topological polar surface area 83.34
Molecular weight 341.16
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCSc1nc(NC2Cc3c(C2)cccc3)c2c(n1)CCCC2
Isomeric SMILES OCCSc1nc(NC2Cc3c(C2)cccc3)c2c(n1)CCCC2
InChI InChI=1S/C19H23N3OS/c23-9-10-24-19-21-17-8-4-3-7-16(17)18(22-19)20-15-11-13-5-1-2-6-14(13)12-15/h1-2,5-6,15,23H,3-4,7-12H2,(H,20,21,22)
InChI Key VZJHTQZXSTXJNO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-({4-[(2,3-dihydro-1H-inden-2-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}sulfanyl)ethan-1-ol
Synonyms Click here for help
LY 456066 | LY-456066
Database Links Click here for help
CAS Registry No. 338738-66-2 (source: Scifinder)
GtoPdb PubChem SID 178100377
PubChem CID 9840951
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