Details of the Drug

General Information of Drug (ID: DM3F4IQ)

Drug Name
HTS-05058
Synonyms
MLS000327715; SMR000180717; 3-(1H-imidazol-5-ylmethylene)-1,3-dihydro-2H-indol-2-one; (3Z)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one; Angiogenesis Inhibitor; 372164-79-9; HTS-05058; AC1NWWY9; CHEMBL261692; SCHEMBL2998484; REGID_for_CID_667701; BDBM41079; cid_5714572; REGID_for_CID_5714572; MolPort-002-870-304; MolPort-002-901-109; HMS2463B12; ZINC4693510; AKOS015992864; (3Z)-3-(1H-imidazol-5-ylmethylene)oxindole; 4X-0884; J-011988
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) 211.22
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H9N3O
IUPAC Name
(3Z)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
Canonical SMILES
C1=CC=C2C(=C1)/C(=C/C3=CN=CN3)/C(=O)N2
InChI
InChI=1S/C12H9N3O/c16-12-10(5-8-6-13-7-14-8)9-3-1-2-4-11(9)15-12/h1-7H,(H,13,14)(H,15,16)/b10-5-
InChIKey
VEEGZPWAAPPXRB-YHYXMXQVSA-N
Cross-matching ID
PubChem CID
5714572
TTD ID
D0EP1G

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]
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 A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.