Details of the Drug

General Information of Drug (ID: DM8SZKU)

Drug Name
Pyrrolidinyl urea derivative 4
Synonyms PMID28270010-Compound-Figure12-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 588
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H29ClF3N7O2
IUPAC Name
1-[2-(3-chloro-2-fluorophenyl)-4-methyl-5-(1-methylpyrazol-4-yl)pyrazol-3-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN(N=C2)C)C3=C(C(=CC=C3)Cl)F)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC
InChI
InChI=1S/C28H29ClF3N7O2/c1-16-26(18-12-33-37(2)13-18)36-39(24-6-4-5-20(29)25(24)32)27(16)35-28(40)34-23-15-38(9-10-41-3)14-19(23)17-7-8-21(30)22(31)11-17/h4-8,11-13,19,23H,9-10,14-15H2,1-3H3,(H2,34,35,40)/t19-,23+/m0/s1
InChIKey
RFVRMWNCZARMFM-WMZHIEFXSA-N
Cross-matching ID
PubChem CID
71041118
TTD ID
D0K3QT

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).