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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL281124
TTD ID
D08QZD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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