Details of the Drug

General Information of Drug (ID: DMN5X17)

Drug Name

BZ3

Synonyms

5-METHOXYINDOLE; 1006-94-6; 5-Methoxy-1H-indole; 1H-Indole, 5-methoxy-; Femedol; 5-Methoxy indole; Indole, 5-methoxy-; Methoxy-5 indole; Indol-5-yl methyl ether; UNII-DQM3AS43PQ; Methoxy-5 indole [French]; 5-Methoxyindole, 99%; EINECS 213-745-3; DQM3AS43PQ; NSC 521752; CHEMBL280311; DWAQDRSOVMLGRQ-UHFFFAOYSA-N; MFCD00005674; 916979-77-6; BZ3; 5Methoxyindole; 5-methoxyindol; 5-methoxy-indole; 3img; 3imc; PubChem7432; 1,3-dihydro-5-methyl-2H-Indol-2-one; ACMC-1BMAQ; 5-(methyloxy)-1H-indole; AC1Q4F1F; AC1L22NW; SCHEMBL74720; KSC177G3N; WLN: T

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)

147.17

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C9H9NO
IUPAC Name: 5-methoxy-1H-indole
Canonical SMILES: COC1=CC2=C(C=C1)NC=C2
InChI: InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 13872
CAS Number: 1006-94-6
TTD ID: D01RXM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 2C9 (CYP2C9)	OTGLBN29	CP2C9_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 2D6 (CYP2D6)	OTZJC802	CP2D6_HUMAN	Gene/Protein Processing	[2]
Cytochrome P450 3A4 (CYP3A4)	OTQGYY83	CP3A4_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Identification of potent nontoxic poly(ADP-Ribose) polymerase-1 inhibitors: chemopotentiation and pharmacological studies. Clin Cancer Res. 2003 Jul;9(7):2711-8.
2	Functional expression and comparative characterization of nine murine cytochromes P450 by fluorescent inhibition screening. Drug Metab Dispos. 2008 Jul;36(7):1322-31.