Details of the Drug

General Information of Drug (ID: DMZBIC3)

Drug Name

BAS-01373578

Synonyms

BAS-01373578; CHEMBL206575; (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione; (4Z)-4-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene}-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione; AC1LWF8S; MolPort-030-043-249; MolPort-001-963-180; ZINC4471294; STL387426; STL383260; BDBM50187574; AKOS025249675; AKOS000447221; BAS 01373578; 4-((5-(3-chloro-4-methylphenyl)furan-2-yl)methylene)-1-(3,4-dimethylphenyl)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)

406.9

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H19ClN2O3
IUPAC Name: (4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
Canonical SMILES: CC1=C(C=C(C=C1)N2C(=O)/C(=C\\C3=CC=C(O3)C4=CC(=C(C=C4)C)Cl)/C(=O)N2)C
InChI: InChI=1S/C23H19ClN2O3/c1-13-5-7-17(10-15(13)3)26-23(28)19(22(27)25-26)12-18-8-9-21(29-18)16-6-4-14(2)20(24)11-16/h4-12H,1-3H3,(H,25,27)/b19-12-
InChIKey: GCEFTTIUEIKKPW-UNOMPAQXSA-N

Cross-matching ID

PubChem CID: 1728080
TTD ID: D0D8ZN

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.