Details of the Drug

General Information of Drug (ID: DM9QW8N)

• Drug Name: NSC-172033
• Synonyms: NSC-172033; NSC172033; CHEMBL238624; Phenol,4',4'',4'''-(1,2-ethanediylidene)tetrakis(2,6-dichloro-; Phenol,4',4'',4'''-(1,2-ethanediylidene)tetrakis[2,6-dichloro-; AC1L8FA1; NCIStruc1_000231; NCIStruc2_000075; SCHEMBL1595467; ZINC8034768; NCI172033; BDBM50221402; NCGC00014500; CCG-36335; NCGC00097604-01; NCGC00014500-02; Phenol, 4,4',4'',4'''-(1,2-ethanediylidene)tetrakis(2,6-dichloro-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 674
  Logarithm of the Partition Coefficient (xlogp); 10.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C26H14Cl8O4
  IUPAC Name: 2,6-dichloro-4-[1,2,2-tris(3,5-dichloro-4-hydroxyphenyl)ethyl]phenol
  Canonical SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C(C2=CC(=C(C(=C2)Cl)O)Cl)C(C3=CC(=C(C(=C3)Cl)O)Cl)C4=CC(=C(C(=C4)Cl)O)Cl
  InChI: InChI=1S/C26H14Cl8O4/c27-13-1-9(2-14(28)23(13)35)21(10-3-15(29)24(36)16(30)4-10)22(11-5-17(31)25(37)18(32)6-11)12-7-19(33)26(38)20(34)8-12/h1-8,21-22,35-38H
  InChIKey: PGVJRDOIJQMGEF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 425241
  ChEBI ID: CHEMBL238624
  TTD ID: D0X4BT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• 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.