Details of the Drug

General Information of Drug (ID: DMBHRUP)

Drug Name
PMID28270010-Compound-Figure16-a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 513.4
Topological Polar Surface Area (xlogp) 4.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H26Cl2N6O2
IUPAC Name
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-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)NC4=CC(=C(C=C4CCCOC)Cl)Cl
InChI
InChI=1S/C25H26Cl2N6O2/c1-16-23(18-14-28-32(2)15-18)31-33(19-9-5-4-6-10-19)24(16)30-25(34)29-22-13-21(27)20(26)12-17(22)8-7-11-35-3/h4-6,9-10,12-15H,7-8,11H2,1-3H3,(H2,29,30,34)
InChIKey
UZWKONVGWZDEMU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74220979
TTD ID
D05NBR

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).