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
  TTD ID: D0X4BT

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.