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]
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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

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]

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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.