Details of the Drug

General Information of Drug (ID: DMXAD8E)

• Drug Name: Isoxazol
• Synonyms: Isoxazol; C23H33NO2; Azastenum [INN-Latin]; Azasteno [INN-Spanish]; WIN 17625; AC1L19IF; 4,4,17-Trimethylandrosta-2,5-dieno(2,3-d)isoxazol-17beta-ol; 4,4,17-alpha-Trimethylandrost-5-eno(2,3-d)isoxazol-17-ol; 17beta-Hydroxy-4,4,17alpha-trimethylandrost-5-en-(2,3d)-isoxazole; (17beta)-4,4,17-Trimethylandrosta-2,5-diene(3,2-d)isoxazol-17-ol; Androsta-2,5-dieno(2,3-d)isoxazol-17-ol, 4,4,17-trimethyl-, (17beta)-; Win 17,625; LS-19331; ANDROSTA-2,5-DIENO(2,3-d)ISOXAZOL-17-beta-OL, 4,4,17-TRIMETHYL-; (17 beta)-4,4,17-trimethyla

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 355.5
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C23H33NO2
  IUPAC Name: (1S,14S,17S)-2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
  Canonical SMILES: C[C@@]1(CC[C@@H]2C1(CC[C@H]3C2CC=C4C3(CC5=C(C4(C)C)ON=C5)C)C)O
  InChI: InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3/t15?,16-,17-,21?,22?,23-/m0/s1
  InChIKey: AXLOCHLTNQDFFS-BELXDXCXSA-N
• Cross-matching ID:
  PubChem CID: 25676
  TTD ID: D0V8EH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

References

• [1] Kinetics of inhibition of human and rat dihydroorotate dehydrogenase by atovaquone, lawsone derivatives, brequinar sodium and polyporic acid. Chem Biol Interact. 2000 Jan 3;124(1):61-76.