Details of the Drug

General Information of Drug (ID: DMEGAZS)

• Drug Name: PMID24432909C8e
• Synonyms: 4cd0; GTPL8137; ZINC98050687; BDBM50448785; NCGC00485046-01; P-355; AWJ

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 470.5
  Topological Polar Surface Area (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C22H23FN6O3S
  IUPAC Name: (2R)-2-[5-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
  Canonical SMILES: CC1=C(SC(=N1)[C@@](C)(CO)O)C2=CC(=C(N=C2)N)O[C@H](C)C3=C(C=CC(=C3)F)N4N=CC=N4
  InChI: InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
  InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
• Cross-matching ID:
  PubChem CID: 72710568
  CAS Number: 1549629-82-4
  TTD ID: D0K5UF

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]
BDNF/NT-3 growth factors receptor (TrkB)	TTKN7QR	NTRK2_HUMAN	Inhibitor	[1]
Leukocyte receptor tyrosine kinase (LTK)	TT1JZG6	LTK_HUMAN	Inhibitor	[1]
Proto-oncogene c-Fer (FER)	TTRA9G0	FER_HUMAN	Inhibitor	[1]
Proto-oncogene c-Fes (FES)	TTLBY21	FES_HUMAN	Inhibitor	[1]
Proto-oncogene c-Ros (ROS1)	TTSZ6Y3	ROS1_HUMAN	Inhibitor	[1]

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
BDNF/NT-3 growth factors receptor (TrkB)	DTT	NTRK2	3.06E-01	-0.15	-0.31

References

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