A-794282   Click here for help

GtoPdb Ligand ID: 6211

Synonyms: A 794282 | A794282 | compound 1n [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 3
Topological polar surface area 78.74
Molecular weight 350.12
XLogP 3.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ccn1)N(C)C
Isomeric SMILES CCc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ccn1)N(C)C
InChI InChI=1S/C19H18N4OS/c1-4-12-5-7-13(8-6-12)23-11-21-16-15-14(22(2)3)9-10-20-18(15)25-17(16)19(23)24/h5-11H,4H2,1-3H3
InChI Key VCUKKMIXURRDKL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
Synonyms Click here for help
A 794282 | A794282 | compound 1n [PMID: 16279797] [1]
Database Links Click here for help
CAS Registry No. 869802-44-8 (source: Scifinder)
ChEMBL Ligand CHEMBL385336
GtoPdb PubChem SID 178102832
PubChem CID 11530404
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