Details of the Drug

General Information of Drug (ID: DM3VL82)

Drug Name
Pyrrolidinyl urea derivative 13
Synonyms PMID28270010-Compound-Figure12-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 495.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H27F2N7O2
IUPAC Name
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-imidazo[1,2-a]pyridin-5-yl-2-methylpyrazol-3-yl)urea
Canonical SMILES
CN1C(=CC(=N1)C2=CC=CC3=NC=CN32)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC
InChI
InChI=1S/C25H27F2N7O2/c1-32-24(13-20(31-32)22-4-3-5-23-28-8-9-34(22)23)30-25(35)29-21-15-33(10-11-36-2)14-17(21)16-6-7-18(26)19(27)12-16/h3-9,12-13,17,21H,10-11,14-15H2,1-2H3,(H2,29,30,35)/t17-,21+/m0/s1
InChIKey
SRPJIAHTEPDSEX-LAUBAEHRSA-N
Cross-matching ID
PubChem CID
71471488
TTD ID
D0Z6LB

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.