Details of the Drug

General Information of Drug (ID: DM6YLMB)

Drug Name
PMID28270010-Compound-Figure16-b-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 498.5
Topological Polar Surface Area (xlogp) 3.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H25F3N6O2
IUPAC Name
1-[[5-(methoxymethyl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC=CC=C3)NC(=O)NCC4=C(C=CC(=C4)COC)C(F)(F)F
InChI
InChI=1S/C25H25F3N6O2/c1-16-22(19-13-30-33(2)14-19)32-34(20-7-5-4-6-8-20)23(16)31-24(35)29-12-18-11-17(15-36-3)9-10-21(18)25(26,27)28/h4-11,13-14H,12,15H2,1-3H3,(H2,29,31,35)
InChIKey
SBSBZPNKXQZAIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76071100
TTD ID
D0YM2S

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).