KMUP-1   

GtoPdb Ligand ID: 8896

Synonyms: KMUP 1
Compound class: Synthetic organic
Comment: KMUP-1 is a novel xanthine-based activator of soluble guanylyl cyclase (sGC) (acts to enhance cGMP levels) reported to be useful clinically for tracheal relaxation [1]. It also has anti-inflammatory actions. Studies in aninals suggest this compound may also be a candidate for clinical investigation as a treatment for pulmonary arterial hypertension [2] or erectile dysfunction [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 68.3
Molecular weight 402.16
XLogP 3.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccccc1N1CCN(CC1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
Isomeric SMILES Clc1ccccc1N1CCN(CC1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChI InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3
InChI Key NIDVDYQCGWISJZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
Synonyms
KMUP 1
Database Links
CAS Registry No. 81996-46-5 (source: PubChem)
GtoPdb PubChem SID 310264677
PubChem CID 10453764
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