MRS4183   Click here for help

GtoPdb Ligand ID: 9471

Synonyms: compound 11 [PMID: 26303895]
 Ligand is labelled
Compound class: Synthetic organic
Comment: MRS4183 is a nanomolar affinity, fluorescent probe agonist of the P2Y14 receptor [1]. The fluorophore is BODIPY (boron-dipyrromethene). A SMILES string was generated from the MOL file rendering of the structure provided with the article, as additional information [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 20
Hydrogen bond donors 10
Rotatable bonds 22
Topological polar surface area 399.99
Molecular weight 1070.22
XLogP 1.47
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=C(COc1ccc(cc1)C1=[N+]2C(=Cc3n([B-]2(F)F)c(cc3)c2cccs2)C=C1)NCCCCCNC(=O)C1OC(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2ccc(=O)[nH]c2=O)O)O)C(C(C1O)O)O
Isomeric SMILES O=C(COc1ccc(cc1)C1=[N+]2C(=Cc3n([B-]2(F)F)c(cc3)c2cccs2)C=C1)NCCCCCNC(=O)[C@H]1O[C@H](OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C41H47BF2N6O19P2S/c43-42(44)49-23(19-24-9-13-27(50(24)42)29-5-4-18-72-29)8-12-26(49)22-6-10-25(11-7-22)64-21-31(52)45-15-2-1-3-16-46-38(58)37-34(55)33(54)36(57)40(67-37)68-71(62,63)69-70(60,61)65-20-28-32(53)35(56)39(66-28)48-17-14-30(51)47-41(48)59/h4-14,17-19,28,32-37,39-40,53-57H,1-3,15-16,20-21H2,(H,45,52)(H,46,58)(H,60,61)(H,62,63)(H,47,51,59)/t28?,32?,33-,34-,35?,36+,37-,39?,40+/m0/s1
InChI Key DXQJLXWZLNCEJX-VBCGWZPHSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 11 [PMID: 26303895]
Database Links Click here for help
GtoPdb PubChem SID 329968411
PubChem CID 124221652
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