Details of the Drug

General Information of Drug (ID: DMT3ML6)

Drug Name
AG-213
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) 220.25
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H8N2O2S
IUPAC Name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
Canonical SMILES
C1=CC(=C(C=C1/C=C(\\C#N)/C(=S)N)O)O
InChI
InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
InChIKey
ZGHQGWOETPXKLY-XVNBXDOJSA-N
Cross-matching ID
PubChem CID
667601
ChEBI ID
CHEBI:93703
CAS Number
122520-86-9
TTD ID
D0Q3GG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [1]
ERBB2 messenger RNA (HER2 mRNA) TTR5TV4 ERBB2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Voltage-dependent T-type calcium channel subunit alpha-1H (CACNA1H) OTM705TH CAC1H_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Syntheses of 4-(indole-3-yl)quinazolines: a new class of epidermal growth factor receptor tyrosine kinase inhibitors. Eur J Med Chem. 2008 Jul;43(7):1478-88.
2 Regulation of CA(v)3.2 Ca2+ channel activity by protein tyrosine phosphorylation. J Microbiol Biotechnol. 2008 Feb;18(2):365-8.