Details of the Drug

General Information of Drug (ID: DMWCZLT)

• Drug Name: Haloxysterol D
• Synonyms: haloxysterol D; CHEMBL201253; SCHEMBL16227159

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 480.7
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C29H52O5
  IUPAC Name: (1S,3S,5R,6R,10S,13S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
  Canonical SMILES: CC[C@H](C[C@H]([C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2C[C@H]([C@@]4([C@@]3([C@H](C[C@@H](C4)O)O)C)O)O)C)O)C(C)C
  InChI: InChI=1S/C29H52O5/c1-7-18(16(2)3)12-24(31)17(4)21-8-9-22-20-14-26(33)29(34)15-19(30)13-25(32)28(29,6)23(20)10-11-27(21,22)5/h16-26,30-34H,7-15H2,1-6H3/t17-,18+,19-,20?,21+,22?,23?,24+,25-,26+,27+,28-,29-/m0/s1
  InChIKey: SENGWVUFOJLNFP-QDQFXZLYSA-N
• Cross-matching ID:
  PubChem CID: 44407203
  TTD ID: D09MCN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] Isolation and cholinesterase-inhibition studies of sterols from Haloxylon recurvum. Bioorg Med Chem Lett. 2006 Feb;16(3):573-80.