CYM2503   Click here for help

GtoPdb Ligand ID: 8547

Synonyms: CYM-2503
Compound class: Synthetic organic
Comment: CYM2503 is reported as a positive allosteric modulator (PAM) of the GAL2 receptor which potentiates galanin-induced IP1 production in vitro [1]. The compound has no affinity for the orthosteric galanin binding site of the receptor (as measured by its inability to displace iodinated galanin, or to induce IP1 accumulation on its own). The compound has no effect on GAL1 receptor activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 20
Topological polar surface area 167.72
Molecular weight 765.41
XLogP 8.6
No. Lipinski's rules broken 3
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Canonical SMILES O=C(NC(C(=O)NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)CCCNC(=O)OC(C)(C)C)CC1CCCCC1)OCC1C2C=CC=CC2c2c1cccc2
Isomeric SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)CCCNC(=O)OC(C)(C)C)CC1CCCCC1)OCC1C2C=CC=CC2c2c1cccc2
InChI InChI=1S/C44H55N5O7/c1-27-23-39(50)47-37-25-29(20-21-30(27)37)46-40(51)36(19-12-22-45-42(53)56-44(2,3)4)48-41(52)38(24-28-13-6-5-7-14-28)49-43(54)55-26-35-33-17-10-8-15-31(33)32-16-9-11-18-34(32)35/h8-11,15-18,20-21,23,25,28,31,33,35-36,38H,5-7,12-14,19,22,24,26H2,1-4H3,(H,45,53)(H,46,51)(H,47,50)(H,48,52)(H,49,54)/t31?,33?,35?,36-,38-/m0/s1
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Molecular structure representations generated using Open Babel