Details of the Drug

General Information of Drug (ID: DMWKSF3)

Drug Name
Pyrrolidinyl urea derivative 11
Synonyms PMID28270010-Compound-Figure12-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 471.5
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H27F2N7O2
IUPAC Name
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-methyl-5-(5-methylpyrazin-2-yl)pyrazol-3-yl]urea
Canonical SMILES
CC1=CN=C(C=N1)C2=NN(C(=C2)NC(=O)N[C@@H]3CN(C[C@H]3C4=CC(=C(C=C4)F)F)CCOC)C
InChI
InChI=1S/C23H27F2N7O2/c1-14-10-27-20(11-26-14)19-9-22(31(2)30-19)29-23(33)28-21-13-32(6-7-34-3)12-16(21)15-4-5-17(24)18(25)8-15/h4-5,8-11,16,21H,6-7,12-13H2,1-3H3,(H2,28,29,33)/t16-,21+/m0/s1
InChIKey
NPZQKAJVRDLUTI-HRAATJIYSA-N
Cross-matching ID
PubChem CID
118128775
TTD ID
D00ICS

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.