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
TTD ID
D0JD5W

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.