Details of the Drug

General Information of Drug (ID: DM157OQ)

Drug Name

5-Bromo-6-methoxy-9H-beta-carboline

Synonyms

5-bromo-6-methoxy-beta-carboline; CHEMBL310975; 5-Bromo-6-methoxy-9H-beta-carboline; SCHEMBL6465779; BDBM50130233

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)

277.12

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H9BrN2O
IUPAC Name: 5-bromo-6-methoxy-9H-pyrido[3,4-b]indole
Canonical SMILES: COC1=C(C2=C(C=C1)NC3=C2C=CN=C3)Br
InChI: InChI=1S/C12H9BrN2O/c1-16-10-3-2-8-11(12(10)13)7-4-5-14-6-9(7)15-8/h2-6,15H,1H3
InChIKey: NXKWYFQQPHBFII-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
IKKA messenger RNA (IKKA mRNA)	TT1F8OQ	IKKA_HUMAN	Inhibitor	[1]
Inhibitor of nuclear factor kappa-B kinase (IKK)	TTRPDBG	NOUNIPROTAC	Inhibitor	[1]
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	TTJ3E9X	IKKB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	DTT	IKBKB	5.74E-08	0.26	0.88

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Novel IKK inhibitors: beta-carbolines. Bioorg Med Chem Lett. 2003 Jul 21;13(14):2419-22.