MRS2500   Click here for help

GtoPdb Ligand ID: 1724

Synonyms: MRS 2500 | MRS-2500
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 208.77
Molecular weight 560.97
XLogP -1.48
No. Lipinski's rules broken 1
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Canonical SMILES CNc1nc(I)nc2c1ncn2C1CC(C2(C1C2)COP(=O)(O)O)OP(=O)(O)O
Isomeric SMILES CNc1nc(I)nc2c1ncn2[C@H]1C[C@@H]([C@]2([C@@H]1C2)COP(=O)(O)O)OP(=O)(O)O
InChI InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
1. Cattaneo M, Lecchi A, Ohno M, Joshi BV, Besada P, Tchilibon S, Lombardi R, Bischofberger N, Harden TK, Jacobson KA. (2004)
Antiaggregatory activity in human platelets of potent antagonists of the P2Y 1 receptor.
Biochem Pharmacol, 68 (10): 1995-2002. [PMID:15476670]
2. Kim HS, Ohno M, Xu B, Kim HO, Choi Y, Ji XD, Maddileti S, Marquez VE, Harden TK, Jacobson KA. (2003)
2-Substitution of adenine nucleotide analogues containing a bicyclo[3.1.0]hexane ring system locked in a northern conformation: enhanced potency as P2Y1 receptor antagonists.
J Med Chem, 46 (23): 4974-87. [PMID:14584948]