derenofylline   Click here for help

GtoPdb Ligand ID: 3281

Synonyms: SLV 320 | SLV-320 | SLV320
Compound class: Synthetic organic
Comment: Please note that the reference from which our data is derived does not specify stereochemistry for this compound, however, the INN- and CAS registry number- assigned structures, and chemical suppliers specify the stereocentres that we show here. This compound is represented without defined stereochemistry by Pubchem CID 9953065.
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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 3
Topological polar surface area 73.83
Molecular weight 308.16
XLogP 3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC(CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
Isomeric SMILES O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14-
InChI Key RBZNJGHIKXAKQE-HDJSIYSDSA-N
References
1. Kalk P, Eggert B, Relle K, Godes M, Heiden S, Sharkovska Y, Fischer Y, Ziegler D, Bielenberg GW, Hocher B. (2007)
The adenosine A1 receptor antagonist SLV320 reduces myocardial fibrosis in rats with 5/6 nephrectomy without affecting blood pressure.
Br. J. Pharmacol., 151 (7): 1025-32. [PMID:17558436]