Details of the Drug

General Information of Drug (ID: DMK3GRZ)

• Drug Name: PMID28270010-Compound-Figure5-2
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 524.5
  Topological Polar Surface Area (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C27H27F3N6O2
  IUPAC Name: 4-[3-amino-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
  Canonical SMILES: CC(C(F)(F)F)OC1=CC(=CC2=C1C(=NN2)N)C3=CC(=C(C=C3)C(=O)N)N4CCN(CC4)C5=CC=CC=C5
  InChI: InChI=1S/C27H27F3N6O2/c1-16(27(28,29)30)38-23-15-18(13-21-24(23)25(31)34-33-21)17-7-8-20(26(32)37)22(14-17)36-11-9-35(10-12-36)19-5-3-2-4-6-19/h2-8,13-16H,9-12H2,1H3,(H2,32,37)(H3,31,33,34)
  InChIKey: NRNLAILVLWFKCG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118256311
  TTD ID: D0T2OX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
BDNF/NT-3 growth factors receptor (TrkB)	TTKN7QR	NTRK2_HUMAN	Inhibitor	[1]
NT-3 growth factor receptor (TrkC)	TTXABCW	NTRK3_HUMAN	Inhibitor	[1]
Tropomyosin-related kinase A (TrkA)	TTTDVOJ	NTRK1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

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
Tropomyosin-related kinase A (TrkA)	DTT	NTRK1	8.72E-01	-0.04	-0.22
BDNF/NT-3 growth factors receptor (TrkB)	DTT	NTRK2	3.06E-01	-0.15	-0.31

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.
• [2] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
• [3] 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
• [4] Safety and efficacy of MIM-D3 ophthalmic solutions in a randomized, placebo-controlled Phase 2 clinical trial in patients with dry eye. Clin Ophthalmol. 2013; 7: 1275-1285.
• [5] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [6] Topical TrkA Kinase Inhibitor CT327 is an Effective, Novel Therapy for the Treatment of Pruritus due to Psoriasis: Results from Experimental Studies, and Efficacy and Safety of CT327 in a Phase 2b Clinical Trial in Patients with Psoriasis. Acta Derm Venereol. 2015 May;95(5):542-8.
• [7] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [8] National Cancer Institute Drug Dictionary (drug id 747694).
• [9] National Cancer Institute Drug Dictionary (drug id 766123).
• [10] MK-2461, a novel multitargeted kinase inhibitor, preferentially inhibits the activated c-Met receptor. Cancer Res. 2010 Feb 15;70(4):1524-33.
• [11] Tropomyosin receptor kinase inhibitors: an updated patent review for 2010-2016 - Part II.Expert Opin Ther Pat. 2017 Jul;27(7):831-849.