banyu (I)   Click here for help

GtoPdb Ligand ID: 796

Synonyms: Banyu Compound 1b
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 2
Rotatable bonds 7
Topological polar surface area 124.79
Molecular weight 480.06
XLogP 3.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
Isomeric SMILES O=C(NC1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)CSc1nc2c(s1)cc(cc2)N
InChI InChI=1S/C21H22Cl2N4OS2/c22-16-3-1-13(9-17(16)23)11-27-7-5-15(6-8-27)25-20(28)12-29-21-26-18-4-2-14(24)10-19(18)30-21/h1-4,9-10,15H,5-8,11-12,24H2,(H,25,28)
InChI Key QOHFBKIKGAINLL-UHFFFAOYSA-N
References
1. Wan Y, Jakway JP, Qiu H, Shah H, Garlisi CG, Tian F, Ting P, Hesk D, Egan RW, Billah MM et al.. (2002)
Identification of full, partial and inverse CC chemokine receptor 3 agonists using [35S]GTPgammaS binding.
Eur J Pharmacol, 456 (1-3): 1-10. [PMID:12450563]