Details of the Drug

General Information of Drug (ID: DM3KB4H)

Drug Name
CVS-2359
Synonyms CVS-2359; CHEMBL431292; BDBM50111730
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): 2 Molecular Weight (mw) 510.5
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H27FN6O6S
IUPAC Name
(2R)-5-(diaminomethylideneamino)-2-[[2-[3-[(2-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxopyridin-1-yl]acetyl]amino]pentanoic acid
Canonical SMILES
CC1=CC=C(C(=O)N1CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)NS(=O)(=O)CC2=CC=CC=C2F
InChI
InChI=1S/C21H27FN6O6S/c1-13-8-9-16(27-35(33,34)12-14-5-2-3-6-15(14)22)19(30)28(13)11-18(29)26-17(20(31)32)7-4-10-25-21(23)24/h2-3,5-6,8-9,17,27H,4,7,10-12H2,1H3,(H,26,29)(H,31,32)(H4,23,24,25)/t17-/m1/s1
InChIKey
QTGRXIGBXXVLEH-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
44272875
TTD ID
D0C1TS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cationic trypsinogen (PRSS1) TT2WR1T TRY1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Non-covalent thrombin inhibitors featuring P(3)-heterocycles with P(1)-monocyclic arginine surrogates. Bioorg Med Chem Lett. 2002 Apr 22;12(8):1203-8.