Details of the Drug

General Information of Drug (ID: DMPOI27)

Drug Name
PMID28270010-Compound-Figure17-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 529.6
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H32FN7O2
IUPAC Name
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(2-methylpyrimidin-5-yl)-2-phenylpyrazol-3-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=CC=C5)F)CCOC
InChI
InChI=1S/C29H32FN7O2/c1-19-27(22-15-31-20(2)32-16-22)35-37(24-10-5-4-6-11-24)28(19)34-29(38)33-26-18-36(12-13-39-3)17-25(26)21-8-7-9-23(30)14-21/h4-11,14-16,25-26H,12-13,17-18H2,1-3H3,(H2,33,34,38)/t25-,26+/m0/s1
InChIKey
BGKSBHPSVMJTFL-IZZNHLLZSA-N
Cross-matching ID
PubChem CID
92135967
TTD ID
D0P3VK

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.