Details of the Drug

General Information of Drug (ID: DM8DR1B)

Drug Name

1-(3-cyano-1-methyl-1H-indol-6-yl)-3-phenylurea

Synonyms

CHEMBL333482; AC1LABSI; 1-(3-cyano-1-methyl-1H-indol-6-yl)-3-phenylurea; BDBM50133727; 1-(3-cyano-1-methylindol-6-yl)-3-phenylurea; 1-(3-Cyano-1-methyl-1H-indol-6-yl)-3-phenyl-urea

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)

290.32

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H14N4O
IUPAC Name: 1-(3-cyano-1-methylindol-6-yl)-3-phenylurea
Canonical SMILES: CN1C=C(C2=C1C=C(C=C2)NC(=O)NC3=CC=CC=C3)C#N
InChI: InChI=1S/C17H14N4O/c1-21-11-12(10-18)15-8-7-14(9-16(15)21)20-17(22)19-13-5-3-2-4-6-13/h2-9,11H,1H3,(H2,19,20,22)
InChIKey: DKHWZIZMXRFFLI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 510913
TTD ID: D0H1II

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.