Details of the Drug

General Information of Drug (ID: DMPOI27)

• Drug Name: PMID28270010-Compound-Figure17-1
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 529.6
  Topological Polar Surface Area (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H32FN7O2
  IUPAC Name: 1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(2-methylpyrimidin-5-yl)-2-phenylpyrazol-3-yl]urea
  Canonical SMILES: CC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=CC=C5)F)CCOC
  InChI: InChI=1S/C29H32FN7O2/c1-19-27(22-15-31-20(2)32-16-22)35-37(24-10-5-4-6-11-24)28(19)34-29(38)33-26-18-36(12-13-39-3)17-25(26)21-8-7-9-23(30)14-21/h4-11,14-16,25-26H,12-13,17-18H2,1-3H3,(H2,33,34,38)/t25-,26+/m0/s1
  InChIKey: BGKSBHPSVMJTFL-IZZNHLLZSA-N
• Cross-matching ID:
  PubChem CID: 92135967
  TTD ID: D0P3VK

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]

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

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).