Details of the Drug

General Information of Drug (ID: DMFUQIT)

Drug Name

PMID21493067C1d

Synonyms

GTPL8123; BDBM50343726

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)

355.3

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C17H15F2N7
IUPAC Name: 5-fluoro-2-[[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
Canonical SMILES: CC1=CC(=NN1)NC2=C(C=C(C(=N2)N[C@@H](C)C3=NC=C(C=C3)F)C#N)F
InChI: InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fibroblast growth factor receptor 3 (FGFR3)	TTST7KB	FGFR3_HUMAN	Inhibitor	[1]
Janus kinase 2 (JAK-2)	TTRMX3V	JAK2_HUMAN	Inhibitor	[1]
Janus kinase 3 (JAK-3)	TTT7PJU	JAK3_HUMAN	Inhibitor	[1]
Muscle-specific kinase receptor (MUSK)	TT6SA0X	MUSK_HUMAN	Inhibitor	[1]
NT-3 growth factor receptor (TrkC)	TTXABCW	NTRK3_HUMAN	Inhibitor	[1]
Proto-oncogene c-Ret (RET)	TT4DXQT	RET_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
NT-3 growth factor receptor (TrkC)	DTT	NTRK3	7.06E-04	-0.14	-0.43
Fibroblast growth factor receptor 3 (FGFR3)	DTT	FGFR3	5.83E-03	0.08	0.1

Molecular Expression Atlas (MEA)

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References

1	In vitro and in vivo evaluation of 6-aminopyrazolyl-pyridine-3-carbonitriles as JAK2 kinase inhibitors. Bioorg Med Chem Lett. 2011 May 15;21(10):2958-61.