A-794278   

GtoPdb Ligand ID: 6354

Synonyms: A 794278 | A794278 | compound 1ac [PMID: 16279797] [1]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 79.26
Molecular weight 342.15
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)C1CCCCCC1)C
Isomeric SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)C1CCCCCC1)C
InChI InChI=1S/C18H22N4OS/c1-21(2)13-9-10-19-17-14(13)15-16(24-17)18(23)22(11-20-15)12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3
InChI Key WOADNNTWYZOWNV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-cycloheptyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
Synonyms
A 794278 | A794278 | compound 1ac [PMID: 16279797] [1]
Database Links
CAS Registry No. 869802-57-3 (source: Scifinder)
ChEMBL Ligand CHEMBL225032
GtoPdb PubChem SID 178102972
PubChem CID 11537456
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