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
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.