Details of the Drug

General Information of Drug (ID: DMP4T9Z)

Drug Name

(E)-5-(3-Fluorostyryl)isatin

Synonyms

CHEMBL506301; (E)-5-(3-Fluorostyryl)isatin

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)

267.25

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H10FNO2
IUPAC Name: 5-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indole-2,3-dione
Canonical SMILES: C1=CC(=CC(=C1)F)/C=C/C2=CC3=C(C=C2)NC(=O)C3=O
InChI: InChI=1S/C16H10FNO2/c17-12-3-1-2-10(8-12)4-5-11-6-7-14-13(9-11)15(19)16(20)18-14/h1-9H,(H,18,19,20)/b5-4+
InChIKey: UQOGXLMBLXKBJJ-SNAWJCMRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Inhibition of monoamine oxidase by (E)-styrylisatin analogues. Bioorg Med Chem Lett. 2009 May 1;19(9):2509-13.