Details of the Drug

General Information of Drug (ID: DML4NJU)

Drug Name
4-(3-thienyl)benzene-1,2-diamine)
Synonyms SCHEMBL3568658
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) 190.27
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H10N2S
IUPAC Name
4-thiophen-3-ylbenzene-1,2-diamine
Canonical SMILES
C1=CC(=C(C=C1C2=CSC=C2)N)N
InChI
InChI=1S/C10H10N2S/c11-9-2-1-7(5-10(9)12)8-3-4-13-6-8/h1-6H,11-12H2
InChIKey
OZEWMDJTNVDPJN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13007806
TTD ID
D00FAY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Parallel medicinal chemistry approaches to selective HDAC1/HDAC2 inhibitor (SHI-1:2) optimization. Bioorg Med Chem Lett. 2009 Feb 15;19(4):1168-72.