Details of the Drug

General Information of Drug (ID: DMXFI90)

• Drug Name: oxazine 89
• Synonyms: CHEMBL2347208; N-{3-[(4s,6s)-2-Amino-4-Methyl-6-(Trifluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide; oxazine 89; GTPL6944; SCHEMBL15991481; BDBM50432601; 1HL

Indication

Disease Entry	ICD 11	Status	REF
Diabetic nephropathy	GB61.Z	Clinical trial	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 421.3
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C19H15F4N5O2
  IUPAC Name: N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
  Canonical SMILES: C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
  InChI: InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
  InChIKey: MELQHVBGGSKVJQ-YJBOKZPZSA-N
• Cross-matching ID:
  PubChem CID: 71305058
  TTD ID: D0CG8S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Diabetic nephropathy
• ICD Disease Classification: GB61.Z

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] beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease. J Med Chem. 2013 May 23;56(10):3980-95.