Details of the Drug

General Information of Drug (ID: DMDJT7U)

• Drug Name: NSC-661755
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 816.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 5
  Hydrogen Bond Donor Count; 9
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C48H52N2O10
  IUPAC Name: acetic acid;(1R,3S)-5-[3-[4-[(1R,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
  Canonical SMILES: C[C@H]1CC2=C(C(=CC(=C2[C@H](N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8C[C@@H](N[C@@H](C8=C(C=C7O)O)C)C)O.CC(=O)O
  InChI: InChI=1S/C46H48N2O8.C2H4O2/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52;1-2(3)4/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3;1H3,(H,3,4)/t21-,22-,23+,24+;/m0./s1
  InChIKey: IHCBLDDSPLYUGN-ZODOTUICSA-N
• Cross-matching ID:
  PubChem CID: 3246731
  TTD ID: D0F4JL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]

References

• [1] Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries. Bioorg Med Chem. 2007 Nov 15;15(22):6900-8.