Details of the Drug

General Information of Drug (ID: DME6OFU)

Drug Name
B-428
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.14
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H7IN2S
IUPAC Name
4-iodo-1-benzothiophene-2-carboximidamide
Canonical SMILES
C1=CC2=C(C=C(S2)C(=N)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)
InChIKey
YERQOXAYAFWFEJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1747
ChEBI ID
CHEMBL60088
CAS Number
154628-42-9
TTD ID
D0K1PR
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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
Urokinase-type plasminogen activator (PLAU) TTGY7WI UROK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Urokinase-type plasminogen activator (PLAU) DTT PLAU 5.32E-70 1.07 1.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009078)
2 Natural and synthetic inhibitors of the tumor-associated serine protease urokinase-type plasminogen activator. Adv Exp Med Biol. 2000;477:331-41.