Details of the Drug

General Information of Drug (ID: DM01GEB)

Drug Name
Pyrrolidinyl urea derivative 6
Synonyms PMID28270010-Compound-Figure12-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 499.5
Topological Polar Surface Area (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H28F3N5O2
IUPAC Name
1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
Canonical SMILES
C1CC2=C(N(N=C2C1)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC=CC=C5)CCOC(F)(F)F
InChI
InChI=1S/C26H28F3N5O2/c27-26(28,29)36-15-14-33-16-21(18-8-3-1-4-9-18)23(17-33)30-25(35)31-24-20-12-7-13-22(20)32-34(24)19-10-5-2-6-11-19/h1-6,8-11,21,23H,7,12-17H2,(H2,30,31,35)/t21-,23+/m0/s1
InChIKey
AMRJQXCVKABTNA-JTHBVZDNSA-N
Cross-matching ID
PubChem CID
118128873
TTD ID
D0J5OO

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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).