Details of the Drug

General Information of Drug (ID: DMWNZTI)

Drug Name	Pyrazolo[1,5-a]pyrimidine derivative 21
Synonyms	PMID28270010-Compound-Figure19-1
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	440.5
	Logarithm of the Partition Coefficient (xlogp)	4.8
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C22H22F2N6S IUPAC Name 2-tert-butyl-5-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3,4-thiadiazole Canonical SMILES CC(C)(C)C1=NN=C(S1)C2=C3N=C(C=CN3N=C2)N4CCCC4C5=C(C=CC(=C5)F)F InChI InChI=1S/C22H22F2N6S/c1-22(2,3)21-28-27-20(31-21)15-12-25-30-10-8-18(26-19(15)30)29-9-4-5-17(29)14-11-13(23)6-7-16(14)24/h6-8,10-12,17H,4-5,9H2,1-3H3 InChIKey ZSOVHNMIBOQEED-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 121395260 TTD ID D0D6UF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tropomyosin-related kinase A (TrkA)	TTTDVOJ	NTRK1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tropomyosin-related kinase A (TrkA)	DTT	NTRK1	8.72E-01	-0.04	-0.22

Molecular Expression Atlas (MEA)

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References

1	Tropomyosin receptor kinase inhibitors: an updated patent review for 2010-2016 - Part I.Expert Opin Ther Pat. 2017 Jun;27(6):733-751.