Details of the Drug

General Information of Drug (ID: DMUPS48)

Drug Name

HMS3229G13

Synonyms

JAK3 Inhibitor VI; CHEMBL2397013; 856436-16-3; GTPL5995; CCG-206764; RT-013395; (3Z)-5-(pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

383.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C19H17N3O4S
IUPAC Name: methanesulfonic acid;(3Z)-5-pyridin-3-yl-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Canonical SMILES: CS(=O)(=O)O.C1=CC(=CN=C1)C2=CC\\3=C(C=C2)NC(=O)/C3=C\\C4=CC=CN4
InChI: InChI=1S/C18H13N3O.CH4O3S/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13;1-5(2,3)4/h1-11,20H,(H,21,22);1H3,(H,2,3,4)/b16-10-;
InChIKey: ZUDPNBZMAJGYTE-HYMQDMCPSA-N

Cross-matching ID

PubChem CID: 16760524
CAS Number: 856436-16-3
TTD ID: D01XYD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leucine-rich repeat kinase 2 (LRRK2)	TTK0FEA	LRRK2_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

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: 5995).
2	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. (Target id: 2059).