Details of the Drug

General Information of Drug (ID: DM26JYS)

Drug Name
PMID24359159C19a
Synonyms UNII-7N5LJ2Z26C; 7N5LJ2Z26C; GTPL6977; BDBM50446982
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 (mw) 353.36
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H16FN9
IUPAC Name
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Canonical SMILES
C[C@@H](C1=NC=C(C=N1)F)NC2=NC3=C(C=CN3)C(=N2)NC4=CN(C=N4)C
InChI
InChI=1S/C16H16FN9/c1-9(13-19-5-10(17)6-20-13)22-16-24-14-11(3-4-18-14)15(25-16)23-12-7-26(2)8-21-12/h3-9H,1-2H3,(H3,18,22,23,24,25)/t9-/m0/s1
InChIKey
QHXBWJSQXSYAGG-VIFPVBQESA-N
Cross-matching ID
PubChem CID
45275255
ChEBI ID
CHEMBL3116050
CAS Number
1220516-48-2
TTD ID
D0US9O
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 1 (JAK-1) TT6DM01 JAK1_HUMAN Inhibitor [1]
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Inhibitor [1]
Janus kinase 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of 1-methyl-1H-imidazole derivatives as potent Jak2 inhibitors. J Med Chem. 2014 Jan 9;57(1):144-58.