Details of the Drug

General Information of Drug (ID: DM412IV)

• Drug Name: Y-40613
• Synonyms: CHEMBL281124; Y-40613; SCHEMBL7152045; BDBM50098847; 2-(2-{2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-acetylamino}-3-phenyl-propionyl)-benzooxazole-5-carboxylic acid methyl ester

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); 569.5
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C30H24FN5O6
  IUPAC Name: methyl 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
  Canonical SMILES: COC(=O)C1=CC2=C(C=C1)OC(=N2)C(=O)C(CC3=CC=CC=C3)NC(=O)CN4C(=NC=C(C4=O)N)C5=CC=C(C=C5)F
  InChI: InChI=1S/C30H24FN5O6/c1-41-30(40)19-9-12-24-22(14-19)35-28(42-24)26(38)23(13-17-5-3-2-4-6-17)34-25(37)16-36-27(33-15-21(32)29(36)39)18-7-10-20(31)11-8-18/h2-12,14-15,23H,13,16,32H2,1H3,(H,34,37)
  InChIKey: YGRSMPVCBHOYMS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9829503
  TTD ID: D08QZD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Chymase (CYM)	TT8VUE0	CMA1_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cathepsin G (CTSG)	OT85ZMQG	CATG_HUMAN	Gene/Protein Processing	[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
Chymase (CYM)	DTT	CMA1	3.36E-05	-0.62	-3.21

References

• [1] Therapeutic potential of a specific chymase inhibitor in atopic dermatitis. Jpn J Pharmacol. 2002 Nov;90(3):214-7.