MRS4174   Click here for help

GtoPdb Ligand ID: 9470

Synonyms: derivative 30 [PMID: 25299434]
 Ligand is labelled
Compound class: Synthetic organic
Comment: MRS4174 is a very high affinity, fluorescent probe antagonist of the P2Y14 receptor [1]. The flurophore is Alexa Fluor 488 (green fluorescence).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 6
Rotatable bonds 23
Topological polar surface area 330.73
Molecular weight 1213.35
XLogP 13.73
No. Lipinski's rules broken 4
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc(c(c1)C(=O)O)c1c2ccc(c(c2oc2c1ccc(=[NH2+])c2S(=O)(=O)[O-])S(=O)(=O)O)N)NCCCCCCn1nnc(c1)CCCCN1CCC(CC1)c1ccc(cc1)c1cc(cc2c1ccc(c2)c1ccc(cc1)C(F)(F)F)C(=O)O
Isomeric SMILES O=C(c1ccc(c(c1)C(=O)O)c1c2ccc(c(c2oc2c1ccc(=[NH2+])c2S(=O)(=O)[O-])S(=O)(=O)O)N)NCCCCCCn1nnc(c1)CCCCN1CCC(CC1)c1ccc(cc1)c1cc(cc2c1ccc(c2)c1ccc(cc1)C(F)(F)F)C(=O)O
InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
InChI Key FMXSYRBHGUMFBA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
derivative 30 [PMID: 25299434]
Database Links Click here for help
GtoPdb PubChem SID 329968410
PubChem CID 124221650
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