Details of the Drug

General Information of Drug (ID: DMN51XF)

Drug Name
Ureido-phenyl-substituted triazine derivative 1
Synonyms PMID28270010-Compound-Figure6-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 414.6
Topological Polar Surface Area (xlogp) 3.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C18H22N8S2
IUPAC Name
N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine
Canonical SMILES
CC1=CN=C(S1)NC2=NC(=NC(=N2)SC3=CC=C(C=C3)N)N4CCN(CC4)C
InChI
InChI=1S/C18H22N8S2/c1-12-11-20-17(27-12)22-15-21-16(26-9-7-25(2)8-10-26)24-18(23-15)28-14-5-3-13(19)4-6-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23,24)
InChIKey
WLWGUMHFVGHNRD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
88588864
TTD ID
D08SDJ

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).