Details of the Drug

General Information of Drug (ID: DM2BUKP)

Drug Name

PMID20483621C5n

Synonyms

GTPL8208; BDBM50321054

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)

488.9

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H24ClF3N6
IUPAC Name: 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
Canonical SMILES: C1CN(CCN1)C2=NC=CC(=C2)C3=CC4=C(NCCN4CC5=C(C=CC(=C5)Cl)C(F)(F)F)N=C3
InChI: InChI=1S/C24H24ClF3N6/c25-19-1-2-20(24(26,27)28)18(11-19)15-34-10-7-31-23-21(34)12-17(14-32-23)16-3-4-30-22(13-16)33-8-5-29-6-9-33/h1-4,11-14,29H,5-10,15H2,(H,31,32)
InChIKey: AHZCYZMNFBGXAC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ALK tyrosine kinase receptor (ALK)	TTPMQSO	ALK_HUMAN	Inhibitor	[1]
Doublecortin-like kinase 3 (DCLK3)	TTMYK4Z	DCLK3_HUMAN	Inhibitor	[2]
MAPK/ERK kinase kinase 3 (MAP3K3)	TTE7RCU	M3K3_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
ALK tyrosine kinase receptor (ALK)	DTT	ALK	7.19E-15	0.18	0.61

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and structure-activity relationships of 1,2,3,4-tetrahydropyrido[2,3-b]pyrazines as potent and selective inhibitors of the anaplastic lymphoma kinase. Bioorg Med Chem. 2010 Jun 15;18(12):4351-62.
2	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. (Target id: 2007).