Details of the Drug

General Information of Drug (ID: DME3079)

Drug Name

3-((3-bromothiophen-2-yl)methylene)indolin-2-one

Synonyms

CHEMBL230414; 3-((3-bromothiophen-2-yl)methylene)indolin-2-one

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): 0

Molecular Weight (mw)

306.18

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H8BrNOS
IUPAC Name: (3E)-3-[(3-bromothiophen-2-yl)methylidene]-1H-indol-2-one
Canonical SMILES: C1=CC=C2C(=C1)/C(=C\\C3=C(C=CS3)Br)/C(=O)N2
InChI: InChI=1S/C13H8BrNOS/c14-10-5-6-17-12(10)7-9-8-3-1-2-4-11(8)15-13(9)16/h1-7H,(H,15,16)/b9-7+
InChIKey: ZGCKMTQNGWQKEN-VQHVLOKHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_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
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2

Molecular Expression Atlas (MEA)

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References

1	Pharmacophore modeling and in silico screening for new KDR kinase inhibitors. Bioorg Med Chem Lett. 2007 Apr 15;17(8):2126-33.