A-841720   Click here for help

GtoPdb Ligand ID: 3953

Synonyms: A 841720 | A841720
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 82.5
Molecular weight 343.15
XLogP 2.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)N1CCCCCC1)C
Isomeric SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)N1CCCCCC1)C
InChI InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
InChI Key GYWGXEGOXODOQU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(azepan-1-yl)-9-(dimethylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one
Synonyms Click here for help
A 841720 | A841720
Database Links Click here for help
CAS Registry No. 869802-58-4 (source: Scifinder)
ChEMBL Ligand CHEMBL386565
GtoPdb PubChem SID 178100780
PubChem CID 11559235
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