Details of the Drug

General Information of Drug (ID: DM2DL4I)

Drug Name
Imidazo[1,2-b]pyridazine derivative 4
Synonyms PMID28270010-Compound-Figure8-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H22F2N6O2
IUPAC Name
(3S)-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
Canonical SMILES
C1C[C@@H](N(C1)C2=NN3C(=NC=C3NC(=O)N4CC[C@@H](C4)O)C=C2)C5=C(C=CC(=C5)F)F
InChI
InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)17-2-1-8-28(17)19-6-5-18-24-11-20(29(18)26-19)25-21(31)27-9-7-14(30)12-27/h3-6,10-11,14,17,30H,1-2,7-9,12H2,(H,25,31)/t14-,17+/m0/s1
InChIKey
JSJOUFCSIYXYAC-WMLDXEAASA-N
Cross-matching ID
PubChem CID
45274003
TTD ID
D0FS4S

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.