Details of the Drug

General Information of Drug (ID: DMZPKGS)

Drug Name
BAS-00387275
Synonyms
BAS-00387275; CHEMBL379308; (4Z)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione; AC1M44RA; MolPort-001-928-844; ZINC37858290; STL508972; STL430984; BDBM50187579; AKOS000437993; BAS 00387275; 4-((6-bromobenzo[d][1,3]dioxol-5-yl)methylene)-1-(4-iodophenyl)pyrazolidine-3,5-dione
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): 1 Molecular Weight (mw) 513.1
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H10BrIN2O4
IUPAC Name
(4Z)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
Canonical SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C\\3/C(=O)NN(C3=O)C4=CC=C(C=C4)I)Br
InChI
InChI=1S/C17H10BrIN2O4/c18-13-7-15-14(24-8-25-15)6-9(13)5-12-16(22)20-21(17(12)23)11-3-1-10(19)2-4-11/h1-7H,8H2,(H,20,22)/b12-5-
InChIKey
WMFFHUYJLJSDEU-XGICHPGQSA-N
Cross-matching ID
PubChem CID
2250919
ChEBI ID
CHEMBL379308
TTD ID
D04QUI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_HUMAN Inhibitor [1]
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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
Proto-oncogene c-Src (SRC) DTT SRC 7.46E-03 -0.2 -1.24
Tyrosine-protein kinase ABL1 (ABL) DTT ABL1 6.28E-04 0.33 2.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A combination of docking/dynamics simulations and pharmacophoric modeling to discover new dual c-Src/Abl kinase inhibitors. J Med Chem. 2006 Jun 1;49(11):3278-86.