compound 10i [PMID: 23084894]   Click here for help

GtoPdb Ligand ID: 6365

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 1
Rotatable bonds 4
Topological polar surface area 109.65
Molecular weight 365.09
XLogP 2.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ncn1)NC1CC1
Isomeric SMILES COc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ncn1)NC1CC1
InChI InChI=1S/C18H15N5O2S/c1-25-12-6-4-11(5-7-12)23-9-21-14-13-16(22-10-2-3-10)19-8-20-17(13)26-15(14)18(23)24/h4-10H,2-3H2,1H3,(H,19,20,22)
InChI Key DBUMITZHDMTTNX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(cyclopropylamino)-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-6-one
Database Links Click here for help
ChEMBL Ligand CHEMBL2205915
GtoPdb PubChem SID 178102983
PubChem CID 57559562
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