Details of the Drug

General Information of Drug (ID: DML5FQT)

Drug Name

1-methyl-1H-indole-3-carbonitrile

Synonyms

1-Methyl-1H-indole-3-carbonitrile; 24662-37-1; 1-methylindole-3-carbonitrile; 3-Cyano-1-methylindole; 1H-Indole-3-carbonitrile, 1-methyl-; 1H-Indole-3-carbonitrile,1-methyl-; CHEMBL205035; F9995-1129; AC1M4H5X; SCHEMBL1778037; 3-Cyano(1-methyl-1H-indole); CTK4F4137; FBAXZPMXGBNBPE-UHFFFAOYSA-; DTXSID30367996; MolPort-000-002-609; FBAXZPMXGBNBPE-UHFFFAOYSA-N; HMS1753J21; ZINC3165608; BDBM50182877; STK386450; MFCD00466602; AKOS001015339; MCULE-7170650231; AS-9400; AJ-44684; KB-12784; DA-07730; ST50875554; AM20040004; FT-0719960

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)

156.18

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C10H8N2
IUPAC Name: 1-methylindole-3-carbonitrile
Canonical SMILES: CN1C=C(C2=CC=CC=C21)C#N
InChI: InChI=1S/C10H8N2/c1-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,1H3
InChIKey: FBAXZPMXGBNBPE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2307681
CAS Number: 24662-37-1
TTD ID: D06FSR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2)	TTTB4UP	IMDH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett. 2006 May 1;16(9):2539-42.