Details of the Drug

General Information of Drug (ID: DMU9BCD)

Drug Name
NS-018
Synonyms
NS-018; ilginatinib; 1239358-86-1; UNII-56R994WX4L; 56R994WX4L; GTPL7839; SCHEMBL14954406; UQTPDWDAYHAZNT-AWEZNQCLSA-N; NS018; ZINC68245917; HY-19631A; AKOS030526348; DB12784; CS-5358; SB16921; 2,6-Pyridinediamine, N2-((1S)-1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-; (S)-N2-[1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2yl)pyridine-2,6-diamine; (S)-N-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N'-(pyrazin-2-yl)pyridine-2,6-diamine
Indication
Disease Entry ICD 11 Status REF
Myelofibrosis 2A20.2 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 389.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H20FN7
IUPAC Name
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
Canonical SMILES
C[C@@H](C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C
InChI
InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
InChIKey
UQTPDWDAYHAZNT-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
46866319
ChEBI ID
CHEMBL4303389
CAS Number
1239358-86-1
UNII
56R994WX4L
DrugBank ID
DB12784
TTD ID
D00MYW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Modulator [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: 7839).
2 Effect of NS-018, a selective JAK2V617F inhibitor, in a murine model of myelofibrosis. Blood Cancer J. 2014 Jan 10;4:e174.