Details of the Drug

General Information of Drug (ID: DMKR69T)

Drug Name

ASN04450772

Synonyms

ASN 04450772; ASN-04450772

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): 1

Molecular Weight (mw)

535.6

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C26H25N5O6S
IUPAC Name: 4-amino-5-N-(furan-2-ylmethyl)-5-N-[1-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
Canonical SMILES: COC1=CC=C(C=C1)CNC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC=CO3)C(=O)C4=C(C(=NS4)C(=O)N)N
InChI: InChI=1S/C26H25N5O6S/c1-36-18-10-4-15(5-11-18)13-29-25(34)22(16-6-8-17(32)9-7-16)31(14-19-3-2-12-37-19)26(35)23-20(27)21(24(28)33)30-38-23/h2-12,22,32H,13-14,27H2,1H3,(H2,28,33)(H,29,34)
InChIKey: TVONKIFIPYRNRD-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: 5519).
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.