Details of the Drug

General Information of Drug (ID: DMU51T4)

Drug Name
Pyrrolidinyl urea derivative 5
Synonyms PMID28270010-Compound-Figure12-12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 554.6
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H29F3N8O2
IUPAC Name
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(5-fluoropyridin-3-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyrazol-3-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC(=CN=C3)F)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC
InChI
InChI=1S/C27H29F3N8O2/c1-16-25(18-10-32-36(2)13-18)35-38(20-9-19(28)11-31-12-20)26(16)34-27(39)33-24-15-37(6-7-40-3)14-21(24)17-4-5-22(29)23(30)8-17/h4-5,8-13,21,24H,6-7,14-15H2,1-3H3,(H2,33,34,39)/t21-,24+/m0/s1
InChIKey
UNGZVJKZTCHIBB-XUZZJYLKSA-N
Cross-matching ID
PubChem CID
71041284
TTD ID
D0ME5D

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.