General Information of Drug (ID: DMS3HNM)

Drug Name
Jte 013
Synonyms
Jte 013; JTE-013; 383150-41-2; CHEMBL1368758; S1P2 Receptor Antagonist, JTE-013; N-(2,6-dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide; 1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea; 1-(1,3-Dimethyl-4-isopropyl)-1H-pyrazolo[3,4-b]pyridin-6-yl)-4-(3,5-dichloro-4-pyridinyl)-semicarbazide; pyrazolopyridine analog; C17H19Cl2N7O; GTPL2917; SCHEMBL5911940; CHEBI:92763; CTK8F0047; SYN5010; DTXSID60436982; AOB1935; HMS3650O12;
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.3
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H19Cl2N7O
IUPAC Name
1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea
Canonical SMILES
CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C
InChI
InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
InChIKey
RNSLRQNDXRSASX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10223146
ChEBI ID
CHEBI:92763
CAS Number
383150-41-2
TTD ID
D0K4BI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 2 (S1PR2) TTVSMOH S1PR2_HUMAN Inhibitor [2]
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: 2917).
2 Sphingosine 1-phosphate receptor antagonists. US9663511.