Details of the Drug

General Information of Drug (ID: DMSD4G0)

Drug Name	N,N-bis(5-pyrazoyl)urea derivative 1
Synonyms	PMID28270010-Compound-Figure15-a
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	506.5
	Logarithm of the Partition Coefficient (xlogp)	4.3
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C25H21F3N8O IUPAC Name 1-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]-3-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea Canonical SMILES CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC=CC=C3)NC(=O)NC4=CC(=NN4C5=CC=CC=C5)C(F)(F)F InChI InChI=1S/C25H21F3N8O/c1-16-22(17-14-29-34(2)15-17)33-36(19-11-7-4-8-12-19)23(16)31-24(37)30-21-13-20(25(26,27)28)32-35(21)18-9-5-3-6-10-18/h3-15H,1-2H3,(H2,30,31,37) InChIKey QJVHIMLGONEYEE-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 90168931 TTD ID D0BP9B

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.