Details of the Drug

General Information of Drug (ID: DMXAEGF)

Drug Name
4-iodobenzo[b]thiophene 2-carboxamidine
Synonyms amino(4-iodo-1-benzothiophen-2-yl)methaniminium; ESI; AC1L1C5C; CTK7C3490; BDBM14169; APC-6860; CRA-6860; DB03136; [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 303.14
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C9H8IN2S+
IUPAC Name
[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
Canonical SMILES
C1=CC2=C(C=C(S2)C(=[NH2+])N)C(=C1)I
InChI
InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
InChIKey
YERQOXAYAFWFEJ-UHFFFAOYSA-O
Cross-matching ID
PubChem CID
1746
DrugBank ID
DB03136
TTD ID
D05MJU
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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]
Coagulation factor IX (F9) TTFEZ5Q FA9_HUMAN Inhibitor [2]
Urokinase-type plasminogen activator (PLAU) TTGY7WI UROK_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 Studies of benzothiophene template as potent factor IXa (FIXa) inhibitors in thrombosis. J Med Chem. 2010 Feb 25;53(4):1465-72.
3 Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator. Chem Biol. 2000 Apr;7(4):299-312.