General Information of Drug (ID: DM61VHF)

Drug Name
RPR-118071
Synonyms
RPR-118071; CHEMBL93796; 186546-85-0; Benzenecarboximidamide,3-[[(3S)-3-[(2-naphthalenylsulfonyl)amino]-2-oxo-1-pyrrolidinyl]methyl]-; BDBM50080477; ZINC13800223; KB-75023; 3-[3-((S)-Naphthalene-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine; 3-[[3beta-[[(2-Naphthyl)sulfonyl]amino]-2-oxopyrrolizino]methyl]benzamidine
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): 0 Molecular Weight (mw) 422.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H22N4O3S
IUPAC Name
3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
Canonical SMILES
C1CN(C(=O)[C@H]1NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C4)C(=N)N
InChI
InChI=1S/C22H22N4O3S/c23-21(24)18-7-3-4-15(12-18)14-26-11-10-20(22(26)27)25-30(28,29)19-9-8-16-5-1-2-6-17(16)13-19/h1-9,12-13,20,25H,10-11,14H2,(H3,23,24)/t20-/m0/s1
InChIKey
NTFWSCPFRKNWEI-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
10574241
TTD ID
D0MQ6K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vitamin K-dependent protein C (PROC) TTZUXYS PROC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design and structure-activity relationships of potent and selective inhibitors of blood coagulation factor Xa. J Med Chem. 1999 Sep 9;42(18):3557-71.