Details of the Drug

General Information of Drug (ID: DMLG682)

• Drug Name: SCH-1359113
• Synonyms: SCH-1341030; SCH-1682496; SCH-745966; SCH-747123; SCH-785532; BACE-1 inhibitors (Alzheimer's disease); BACE-1 inhibitors (Alzheimer's disease), Merck & Co; BACE-1 inhibitors (Alzheimer's disease), Schering-Plough; Beta-secretase inhibitors (Alzheimer's disease), Schering-Plough

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 338.4
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H18N4OS
  IUPAC Name: (6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
  Canonical SMILES: CC#CC1=CC(=CN=C1)C2=CSC(=C2)[C@@]3(CC(=O)N(C(=N3)N)C)C
  InChI: InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
  InChIKey: IKFZEHQGULJMKI-SFHVURJKSA-N
• Cross-matching ID:
  PubChem CID: 23627211
  CAS Number: 1613380-81-6
  TTD ID: D0E3SX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Alzheimer disease
• ICD Disease Classification: 8A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Beta-secretase (BACE)	DTT	NO-GeName	6.98E-04	1.03	2.84

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800021196)
• [2] ACS Meeting News: Using chemistry tools to refine an Alzheimer's drug candidate. C&EN. April 5, 2010. Volume 88, Number 14 p.14.