Details of the Drug

General Information of Drug (ID: DM0K75N)

Drug Name
LUF-6258
Synonyms LUF-6258; CHEMBL1090687; BDBM50315855
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 810.8
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C39H45Cl2N7O6S
IUPAC Name
[2-amino-6-[9-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenoxy]nonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(3,4-dichlorophenyl)methanone
Canonical SMILES
C1CN(CC2=C1C(=C(S2)N)C(=O)C3=CC(=C(C=C3)Cl)Cl)CCCCCCCCCOC4=CC=C(C=C4)NC5=C6C(=NC=N5)N(C=N6)[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O
InChI
InChI=1S/C39H45Cl2N7O6S/c40-27-13-8-23(18-28(27)41)33(50)31-26-14-16-47(19-30(26)55-36(31)42)15-6-4-2-1-3-5-7-17-53-25-11-9-24(10-12-25)46-37-32-38(44-21-43-37)48(22-45-32)39-35(52)34(51)29(20-49)54-39/h8-13,18,21-22,29,34-35,39,49,51-52H,1-7,14-17,19-20,42H2,(H,43,44,46)/t29-,34-,35-,39-/m1/s1
InChIKey
DERHYILBHUKLGL-VMPBLTEISA-N
Cross-matching ID
PubChem CID
46203501
TTD ID
D0U8KW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Hybrid ortho/allosteric ligands for the adenosine A(1) receptor. J Med Chem. 2010 Apr 22;53(8):3028-37.