Details of the Drug

General Information of Drug (ID: DMXG029)

• Drug Name: 2-Adamantan-2-ylidenemethyl-benzooxazol-6-ol
• Synonyms: CHEMBL187900

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); 281.3
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H19NO2
  IUPAC Name: 2-(2-adamantylidenemethyl)-1,3-benzoxazol-6-ol
  Canonical SMILES: C1C2CC3CC1CC(C2)C3=CC4=NC5=C(O4)C=C(C=C5)O
  InChI: InChI=1S/C18H19NO2/c20-14-1-2-16-17(8-14)21-18(19-16)9-15-12-4-10-3-11(6-12)7-13(15)5-10/h1-2,8-13,20H,3-7H2
  InChIKey: CEAARYLECHJRSD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 22733402
  TTD ID: D03XJE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steryl-sulfatase (STS)	TTHM0R1	STS_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
Steryl-sulfatase (STS)	DTT	STS	1.80E-38	-0.79	-1.15

References

• [1] Estrone formate: a novel type of irreversible inhibitor of human steroid sulfatase. Bioorg Med Chem Lett. 2004 Oct 4;14(19):4999-5002.