Details of the Drug

General Information of Drug (ID: DMU4QYR)

Drug Name
PMID27998201-Compound-7
Indication
Disease Entry ICD 11 Status REF
Abdominal aortic aneurysm BD50.4 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 626.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H21F2IN4O4S
IUPAC Name
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodopyridin-2-yl)cyclopropanecarbonyl]-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
Canonical SMILES
C1CC1(C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C4=C(C=C(C=N4)I)F)S(=O)(=O)C5=CC=CC=C5F
InChI
InChI=1S/C24H21F2IN4O4S/c25-16-3-1-2-4-19(16)36(34,35)15-10-18(21(32)30-23(13-28)5-6-23)31(12-15)22(33)24(7-8-24)20-17(26)9-14(27)11-29-20/h1-4,9,11,15,18H,5-8,10,12H2,(H,30,32)/t15-,18+/m1/s1
InChIKey
ZEFHIBBPLAGQMT-QAPCUYQASA-N
Cross-matching ID
PubChem CID
73294953
ChEBI ID
CHEMBL4112088
TTD ID
D0JD5W
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
Cathepsin L (CTSL) TT36ETB CATL1_HUMAN Inhibitor [1]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.