Details of the Drug

General Information of Drug (ID: DMPSI10)

Drug Name

VU0119498

Synonyms

1-(4-Bromobenzyl)indole-2,3-dione; VU0119498; 79183-37-2; 1-(4-bromobenzyl)-1H-indole-2,3-dione; CHEMBL523685; 1-[(4-bromophenyl)methyl]indole-2,3-dione; 1-[(4-bromophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione; STK215777; 1-(4-bromobenzyl)indoline-2,3-dione; AC1Q24VD; AC1MHO09; GTPL7632; SCHEMBL5430888; cid_3008304; MolPort-002-341-984; ZINC2454837; BDBM50258439; AKOS000245456; CCG-198352; NE20417; MCULE-6184534031; VU 0119498; ST50892639; VU-0119498; EU-0067620; VU0119498-2; 1-[(4-bromophenyl)methyl]indoline-2,3-dione

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)

316.15

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H10BrNO2
IUPAC Name: 1-[(4-bromophenyl)methyl]indole-2,3-dione
Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC=C(C=C3)Br
InChI: InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3008304
TTD ID: D0JV2S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M5 (CHRM5)	TTH18TF	ACM5_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7632).
2	Discovery of the first highly M5-preferring muscarinic acetylcholine receptor ligand, an M5 positive allosteric modulator derived from a series of ... J Med Chem. 2009 Jun 11;52(11):3445-8.