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
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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
Classification Click here for help
Compound class Synthetic organic
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Synonyms Click here for help
MRS 5698 | MRS-5698
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS5698
Other databases
ChEMBL Ligand CHEMBL2064657
GtoPdb PubChem SID 252166631
PubChem CID 57523213
Search Google for chemical match using the InChIKey LYLLLJJYBWLGHW-CIZVZKTGSA-N
Search Google for chemicals with the same backbone LYLLLJJYBWLGHW
UniChem Compound Search for chemical match using the InChIKey LYLLLJJYBWLGHW-CIZVZKTGSA-N
UniChem Connectivity Search for chemical match using the InChIKey LYLLLJJYBWLGHW-CIZVZKTGSA-N

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MRS 5698 (links to external site)
Cat. No. 5428