Details of the Drug

General Information of Drug (ID: DMC82XN)

Drug Name

ASN04421891

Synonyms

ASN 04421891; ASN-04421891

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

524.6

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H32N6O3
IUPAC Name: 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
Canonical SMILES: COCCN1C(=NN=N1)C(C2=CC3=C(C=CC(=C3)OC)NC2=O)N(CCC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C30H32N6O3/c1-38-18-17-36-29(32-33-34-36)28(26-20-24-19-25(39-2)13-14-27(24)31-30(26)37)35(21-23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-14,19-20,28H,15-18,21H2,1-2H3,(H,31,37)
InChIKey: JKKKHIBCTKIWFJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Uracil nucleotide/cysteinyl leukotriene receptor (GPR17)	TTMPART	GPR17_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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: 5518).
2	In silico identification of new ligands for GPR17: a promising therapeutic target for neurodegenerative diseases. J Comput Aided Mol Des. 2011 Aug;25(8):743-52.