Details of the Drug

General Information of Drug (ID: DMFXKN1)

Drug Name
2-nas-phe(3-am)-4-(2-guanidinoethyl)piperidine
Synonyms
(S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE; 2gv6; AC1OA9XW; CHEMBL210771; SCHEMBL12960819; BDBM23902; 3-amidinophenylalanine deriv., 8; 3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide; 3-{(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide
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) 549.7
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H35N7O3S
IUPAC Name
3-[(2S)-3-[4-[2-(diaminomethylideneamino)ethyl]piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
Canonical SMILES
C1CN(CCC1CCN=C(N)N)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
InChIKey
BKOKSJAQZJNVPN-VWLOTQADSA-N
Cross-matching ID
PubChem CID
6852210
ChEBI ID
CHEMBL210771
TTD ID
D0SP2I
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
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Suppressor of tumorigenicity 14 protein (ST14) TTPRO7W ST14_HUMAN Inhibitor [1]
Urokinase-type plasminogen activator (PLAU) TTGY7WI UROK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Secondary amides of sulfonylated 3-amidinophenylalanine. New potent and selective inhibitors of matriptase. J Med Chem. 2006 Jul 13;49(14):4116-26.