MRS4162   Click here for help

GtoPdb Ligand ID: 9469

Synonyms: BODIPY 630/650 conjugate 28 [1]
 Ligand is labelled
Compound class: Synthetic organic
Comment: MRS4162 is a BODIPY 630/650 conjugated P2Y6 receptor antagonist useful as a molecular probe [1]. Although it exhibits activity at the P2Y2 and P2Y4 receptors in intracellular signalling assays, it selectively labels P2Y6 receptors in cellular assays.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 23
Hydrogen bond donors 10
Rotatable bonds 39
Topological polar surface area 467.74
Molecular weight 1387.36
XLogP 3.23
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=C(COc1ccc(cc1)CCCONc1ccn(c(=O)n1)C1OC(C(C1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)NCCc1nnn(c1)CCCNC(=O)CCCCCNC(=O)COc1ccc(cc1)C=Cc1ccc2n1[B-](F)(F)[N+]1=C(C=CC1=C2)c1cccs1
Isomeric SMILES O=C(COc1ccc(cc1)CCCONc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)NCCc1nnn(c1)CCCNC(=O)CCCCCNC(=O)COc1ccc(cc1)/C=C/c1ccc2n1[B-](F)(F)[N+]1=C(C=CC1=C2)c1cccs1
InChI InChI=1S/C56H67BF2N11O20P3S/c58-57(59)69-41(16-17-42(69)33-43-18-23-46(70(43)57)48-8-5-32-94-48)15-10-39-13-21-45(22-14-39)84-36-51(72)61-26-3-1-2-9-50(71)60-27-6-29-67-34-40(64-66-67)24-28-62-52(73)37-85-44-19-11-38(12-20-44)7-4-31-86-65-49-25-30-68(56(76)63-49)55-54(75)53(74)47(88-55)35-87-92(80,81)90-93(82,83)89-91(77,78)79/h5,8,10-23,25,30,32-34,47,53-55,74-75H,1-4,6-7,9,24,26-29,31,35-37H2,(H,60,71)(H,61,72)(H,62,73)(H,80,81)(H,82,83)(H,63,65,76)(H2,77,78,79)/b15-10+/t47-,53-,54-,55-/m1/s1
InChI Key IKFGJXBDIZQEHP-NJFIWEGUSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
BODIPY 630/650 conjugate 28 [1]
Database Links Click here for help
BindingDB Ligand 50013029
ChEMBL Ligand CHEMBL3261378
GtoPdb PubChem SID 329968409
PubChem CID 90656230
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