Details of the Drug

General Information of Drug (ID: DMYADJP)

Drug Name
Pyrrolidinyl urea derivative 7
Synonyms PMID28270010-Compound-Figure12-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 469.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H26F3N5O
IUPAC Name
1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
Canonical SMILES
C1CC2=C(N(N=C2C1)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC=CC=C5)CC(F)(F)F
InChI
InChI=1S/C25H26F3N5O/c26-25(27,28)16-32-14-20(17-8-3-1-4-9-17)22(15-32)29-24(34)30-23-19-12-7-13-21(19)31-33(23)18-10-5-2-6-11-18/h1-6,8-11,20,22H,7,12-16H2,(H2,29,30,34)/t20-,22+/m0/s1
InChIKey
AFWYYOYVHRLTSQ-RBBKRZOGSA-N
Cross-matching ID
PubChem CID
118128612
TTD ID
D0X0YJ

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.