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]
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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
TTD ID: D04QUI

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.