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
• #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
  TTD ID: D0SP2I

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]

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.