Details of the Drug

General Information of Drug (ID: DM4OSFD)

Drug Name

BAS-00387328

Synonyms

CHEMBL210766; BAS-00387328; SCHEMBL5737024; BDBM50187569

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)

516.07

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H10I2N2O2
IUPAC Name: (4Z)-1-(4-iodophenyl)-4-[(4-iodophenyl)methylidene]pyrazolidine-3,5-dione
Canonical SMILES: C1=CC(=CC=C1/C=C\\2/C(=O)NN(C2=O)C3=CC=C(C=C3)I)I
InChI: InChI=1S/C16H10I2N2O2/c17-11-3-1-10(2-4-11)9-14-15(21)19-20(16(14)22)13-7-5-12(18)6-8-13/h1-9H,(H,19,21)/b14-9-
InChIKey: HOZMXIPMJIGFMB-ZROIWOOFSA-N

Cross-matching ID

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)

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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)

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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.