General Information of Drug (ID: DMQSJ20)

Drug Name
CF502
Synonyms
CHEMBL175543; MRS-3558; CF502; GTPL5601; MRS3558; MRS-5358; MRS 3558; BDBM50163020; (1S,2R,3S,4R,5S)-4-[2-Chloro-6-(3-chloro-benzylamino)-purin-9-yl]-2,3-dihydroxy-bicyclo[3.1.0]hexane-1-carboxylic acid methylamide; (1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide; 1N-methyl-4-[2-chloro-6-(3-chlorobenzylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 463.3
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H20Cl2N6O3
IUPAC Name
(1S,2R,3S,4R,5S)-4-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Canonical SMILES
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C(N=C(N=C43)Cl)NCC5=CC(=CC=C5)Cl
InChI
InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
InChIKey
GAYWHRPOIWFKIF-DDDALXFXSA-N
Cross-matching ID
PubChem CID
11248240
TTD ID
D0I5VA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5601).
2 2011 Pipeline of Can-Fite BioPharm.