Details of the Drug

General Information of Drug (ID: DMOPLQI)

Drug Name

VU0238429

Synonyms

VU 0238429; 1160247-92-6; VU0238429; 1-(4-METHOXYBENZYL)-5-TRIFLUOROMETHOXYISATIN; CHEMBL466253; VU-0238429; 1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione; GTPL3257; CTK8E8884; DTXSID40655290; MolPort-023-276-878; cid_42633508; ML129; MFCD16618396; BDBM50258656; ZINC40875741; AKOS024457724; API0008325; HY-12157; KB-81463; RT-017613; B7448; CS-0003122; VU0238429-1; VU0238429, solubility: >=20 mg/mL in DMSO; J-003368; 1-(4-methoxybenzyl)-5-(trifluoromethoxy)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)

351.28

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H12F3NO4
IUPAC Name: 1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
Canonical SMILES: COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O
InChI: InChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 42633508
CAS Number: 1160247-92-6
TTD ID: D03DKZ

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: 3257).
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.