Details of the Drug

General Information of Drug (ID: DMQHAU1)

Drug Name
N-arylmethyl-N-phenyl cyclic urea derivative 1
Synonyms PMID28270010-Compound-Figure25-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 487.5
Topological Polar Surface Area (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H20F3N5O2S
IUPAC Name
5,5-dimethyl-1-[[2-(pyridin-2-ylamino)pyridin-4-yl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
Canonical SMILES
CC1(C(=O)N(C(=O)N1CC2=CC(=NC=C2)NC3=CC=CC=N3)C4=CC=C(C=C4)SC(F)(F)F)C
InChI
InChI=1S/C23H20F3N5O2S/c1-22(2)20(32)31(16-6-8-17(9-7-16)34-23(24,25)26)21(33)30(22)14-15-10-12-28-19(13-15)29-18-5-3-4-11-27-18/h3-13H,14H2,1-2H3,(H,27,28,29)
InChIKey
CYMSBDAPHJQPRL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59694319
TTD ID
D0I5DM

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).