A-850002   Click here for help

GtoPdb Ligand ID: 6355

Synonyms: A 850002 | A850002 | compound 28b [PMID: 16279797] [1]
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 0
Rotatable bonds 2
Topological polar surface area 78.74
Molecular weight 336.1
XLogP 3.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(cnc1)N(C)C
Isomeric SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(cnc1)N(C)C
InChI InChI=1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3
InChI Key LPWKFUVWWQYLOD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
Synonyms Click here for help
A 850002 | A850002 | compound 28b [PMID: 16279797] [1]
Database Links Click here for help
CAS Registry No. 869802-73-3 (source: Scifinder)
ChEMBL Ligand CHEMBL223869
GtoPdb PubChem SID 178102973
PubChem CID 11515548
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