MRS5698   Click here for help

GtoPdb Ligand ID: 8421

Synonyms: MRS 5698 | MRS-5698
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 125.19
Molecular weight 564.15
XLogP 4.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C12CC1C(C(C2O)O)n1cnc2c1nc(C#Cc1ccc(c(c1)F)F)nc2NCc1cccc(c1)Cl
Isomeric SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)n1cnc2c1nc(C#Cc1ccc(c(c1)F)F)nc2NCc1cccc(c1)Cl
InChI InChI=1S/C28H23ClF2N6O3/c1-32-27(40)28-11-17(28)22(23(38)24(28)39)37-13-34-21-25(33-12-15-3-2-4-16(29)9-15)35-20(36-26(21)37)8-6-14-5-7-18(30)19(31)10-14/h2-5,7,9-10,13,17,22-24,38-39H,11-12H2,1H3,(H,32,40)(H,33,35,36)/t17-,22-,23+,24+,28+/m1/s1
InChI Key LYLLLJJYBWLGHW-CIZVZKTGSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2R,3S,4R,5S)-4-(6-{[(3-chlorophenyl)methyl]amino}-2-[2-(3,4-difluorophenyl)ethynyl]-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Synonyms Click here for help
MRS 5698 | MRS-5698
Database Links Click here for help
ChEMBL Ligand CHEMBL2064657
GtoPdb PubChem SID 252166631
PubChem CID 57523213
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Tocris
MRS 5698
Cat. No. 5428