Details of the Drug

General Information of Drug (ID: DM7QLX8)

Drug Name
PMID28270010-Compound-Figure17-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 547.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H31F2N7O2
IUPAC Name
1-[(3S,4R)-4-(3,4-difluorophenyl)-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(=C(C=C5)F)F)CCOC
InChI
InChI=1S/C29H31F2N7O2/c1-18-27(21-14-32-19(2)33-15-21)36-38(22-7-5-4-6-8-22)28(18)35-29(39)34-26-17-37(11-12-40-3)16-23(26)20-9-10-24(30)25(31)13-20/h4-10,13-15,23,26H,11-12,16-17H2,1-3H3,(H2,34,35,39)/t23-,26+/m0/s1
InChIKey
HMZMJVUIFWVPPL-JYFHCDHNSA-N
Cross-matching ID
PubChem CID
71041449
TTD ID
D0T5OF

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.