Details of the Drug

General Information of Drug (ID: DMSOT1R)

• Drug Name: PMID28270010-Compound-Figure5-3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 532.7
  Topological Polar Surface Area (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H40N6O3
  IUPAC Name: 4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-cyclohexylpiperazin-1-yl)-N-methylbenzamide
  Canonical SMILES: CNC(=O)C1=C(C=C(C=C1)C2=CC3=C(C(=C2)OC4CCOCC4)C(=NN3)N)N5CCN(CC5)C6CCCCC6
  InChI: InChI=1S/C30H40N6O3/c1-32-30(37)24-8-7-20(18-26(24)36-13-11-35(12-14-36)22-5-3-2-4-6-22)21-17-25-28(29(31)34-33-25)27(19-21)39-23-9-15-38-16-10-23/h7-8,17-19,22-23H,2-6,9-16H2,1H3,(H,32,37)(H3,31,33,34)
  InChIKey: QLRPXVWKEWQCQV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118256189
  TTD ID: D0V5AG

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.