VU0134992   Click here for help

GtoPdb Ligand ID: 11821

Synonyms: VU 0134992 | VU-0134992 | VU-992 | VU992
Compound class: Synthetic organic
Comment: VU 0134992 is a potassium channel blocker, with modest selectivit for Kir4.1 (KCNJ10) channels [1]. It is active in vitro, increasing urine output and urinary Na+ and K+ excretion in volume-loaded rats.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 50.36
Molecular weight 410.16
XLogP 5.22
No. Lipinski's rules broken 1
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Canonical SMILES O=C(NC1CC(C)(C)NC(C1)(C)C)COc1ccc(cc1Br)C(C)C
Isomeric SMILES CC(C)c1cc(Br)c(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChI InChI=1S/C20H31BrN2O2/c1-13(2)14-7-8-17(16(21)9-14)25-12-18(24)22-15-10-19(3,4)23-20(5,6)11-15/h7-9,13,15,23H,10-12H2,1-6H3,(H,22,24)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
VU 0134992 | VU-0134992 | VU-992 | VU992
Database Links Click here for help
CAS Registry No. 755002-90-5 (source: PubChem)
ChEMBL Ligand CHEMBL1871911
GtoPdb PubChem SID 458923856
PubChem CID 1319582
Search Google for chemical match using the InChIKey OTTDLWFVHQYRDA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OTTDLWFVHQYRDA
UniChem Compound Search for chemical match using the InChIKey OTTDLWFVHQYRDA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OTTDLWFVHQYRDA-UHFFFAOYSA-N