Details of the Drug

General Information of Drug (ID: DMJ6IE5)

Drug Name
Pyrrolidinyl urea derivative 12
Synonyms PMID28270010-Compound-Figure12-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 529.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H33F2N5O4
IUPAC Name
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-[4-(2-methoxyethoxy)phenyl]-2-methylpyrazol-3-yl]urea
Canonical SMILES
CN1C(=CC(=N1)C2=CC=C(C=C2)OCCOC)NC(=O)N[C@@H]3CN(C[C@H]3C4=CC(=C(C=C4)F)F)CCOC
InChI
InChI=1S/C27H33F2N5O4/c1-33-26(15-24(32-33)18-4-7-20(8-5-18)38-13-12-37-3)31-27(35)30-25-17-34(10-11-36-2)16-21(25)19-6-9-22(28)23(29)14-19/h4-9,14-15,21,25H,10-13,16-17H2,1-3H3,(H2,30,31,35)/t21-,25+/m0/s1
InChIKey
JNRIBRHEHFYMHN-SQJMNOBHSA-N
Cross-matching ID
PubChem CID
71041077
TTD ID
D0K2GH

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.