KH7   Click here for help

GtoPdb Ligand ID: 10216

Synonyms: KH 7 | KH-7
Antimalarial Ligand
Compound class: Synthetic organic
Comment: KH7 is a soluble adenylyl cyclase inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 115.67
Molecular weight 418.01
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1ccc(c(c1)C=NNC(=O)C(Sc1nc2c([nH]1)cccc2)C)O
Isomeric SMILES Brc1ccc(c(c1)/C=N/NC(=O)C(Sc1nc2c([nH]1)cccc2)C)O
InChI InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)/b19-9+
InChI Key WILMXUAKQKGGCC-DJKKODMXSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
2-(1~{H}-benzimidazol-2-ylsulfanyl)-~{N}-[(~{E})-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
Synonyms Click here for help
KH 7 | KH-7
Database Links Click here for help
CAS Registry No. 330676-02-3 (source: PubChem)
GtoPdb PubChem SID 381744898
PubChem CID 135496218
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