VU0010010   Click here for help

GtoPdb Ligand ID: 7633

Synonyms: compound 14 [PMID: 19201489] | VU10010
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 4
Topological polar surface area 93.31
Molecular weight 347.09
XLogP 2.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1Sc2c(C1N)c(C)cc(n2)C)NCc1ccc(cc1)Cl
Isomeric SMILES O=C(C1Sc2c(C1N)c(C)cc(n2)C)NCc1ccc(cc1)Cl
InChI InChI=1S/C17H18ClN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7,14-15H,8,19H2,1-2H3,(H,20,22)
InChI Key IKKFWVKRPITRNW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethyl-2H,3H-thieno[2,3-b]pyridine-2-carboxamide
Synonyms Click here for help
compound 14 [PMID: 19201489] | VU10010
Database Links Click here for help
ChEMBL Ligand CHEMBL1212994
GtoPdb PubChem SID 223365968
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