Details of the Drug

General Information of Drug (ID: DM70I3V)

Drug Name

7-fluoroindirubin-3-acetoxime

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)

337.3

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H12FN3O3
IUPAC Name: [(Z)-[2-(7-fluoro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
Canonical SMILES: CC(=O)O/N=C\\1/C2=CC=CC=C2N=C1C3=C(NC4=C3C=CC=C4F)O
InChI: InChI=1S/C18H12FN3O3/c1-9(23)25-22-16-10-5-2-3-8-13(10)20-17(16)14-11-6-4-7-12(19)15(11)21-18(14)24/h2-8,21,24H,1H3/b22-16-
InChIKey: NFIUKUJUBYCMTC-JWGURIENSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aurora B messenger RNA (AURKB mRNA)	TT9RTBL	AURKB_HUMAN	Inhibitor	[1]
Aurora kinase C (AURKC)	TTLYXIT	AURKC_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
Aurora kinase C (AURKC)	DTT	AURKC	2.66E-02	-0.53	-0.8
Aurora B messenger RNA (AURKB mRNA)	DTT	AURKB	3.85E-05	0.2	0.86

Molecular Expression Atlas (MEA)

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References

1	An integrated computational approach to the phenomenon of potent and selective inhibition of aurora kinases B and C by a series of 7-substituted in... J Med Chem. 2007 Aug 23;50(17):4027-37.