Details of the Drug

General Information of Drug (ID: DMR0JDW)

Drug Name
Ureido-phenyl-substituted triazine derivative 2
Synonyms PMID28270010-Compound-Figure6-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 533.7
Topological Polar Surface Area (xlogp) 4.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C25H27N9OS2
IUPAC Name
1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-3-phenylurea
Canonical SMILES
CC1=CN=C(S1)NC2=NC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4)N5CCN(CC5)C
InChI
InChI=1S/C25H27N9OS2/c1-17-16-26-24(36-17)30-21-29-22(34-14-12-33(2)13-15-34)32-25(31-21)37-20-10-8-19(9-11-20)28-23(35)27-18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H2,27,28,35)(H,26,29,30,31,32)
InChIKey
RZAWEAWFWJQMTD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49800205
TTD ID
D0V7QU

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).