Details of the Drug

General Information of Drug (ID: DM07QD3)

Drug Name

7-bromoindirubin-3-oxime

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)

356.17

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H10BrN3O2
IUPAC Name: 7-bromo-3-(3-nitroso-1H-indol-2-yl)-1,3-dihydroindol-2-one
Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)C3C4=C(C(=CC=C4)Br)NC3=O)N=O
InChI: InChI=1S/C16H10BrN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,12,18H,(H,19,21)
InChIKey: GMRAFJUVKHMGPN-UHFFFAOYSA-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.