SC-435   Click here for help

GtoPdb Ligand ID: 6530

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 15
Topological polar surface area 93.68
Molecular weight 643.38
XLogP 5.89
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(CCCC)CS(=O)(=O)c2c(C(C1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC
Isomeric SMILES CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC
InChI InChI=1S/C36H55N2O6S/c1-5-7-15-36(16-8-6-2)27-45(40,41)33-26-32(43-4)31(42-3)25-30(33)34(35(36)39)28-11-13-29(14-12-28)44-24-10-9-20-38-21-17-37(18-22-38)19-23-38/h11-14,25-26,34-35,39H,5-10,15-24,27H2,1-4H3/q+1/t34-,35-/m1/s1
InChI Key PHAUFFBQHZENJE-VSJLXWSYSA-N
References
1. Bhat BG, Rapp SR, Beaudry JA, Napawan N, Butteiger DN, Hall KA, Null CL, Luo Y, Keller BT. (2003)
Inhibition of ileal bile acid transport and reduced atherosclerosis in apoE-/- mice by SC-435.
J. Lipid Res., 44 (9): 1614-21. [PMID:12810816]