Details of the Drug

General Information of Drug (ID: DMDQLUP)

Drug Name
Imidazo[1,2-b]pyridazine derivative 7
Synonyms PMID28270010-Compound-Figure8-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 512.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H22F2N6O3S
IUPAC Name
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide
Canonical SMILES
CS(=O)(=O)NC1=CC=C(C=C1)C(=O)NC2=CN=C3N2N=C(C=C3)N4CCC[C@@H]4C5=C(C=CC(=C5)F)F
InChI
InChI=1S/C24H22F2N6O3S/c1-36(34,35)30-17-7-4-15(5-8-17)24(33)28-23-14-27-21-10-11-22(29-32(21)23)31-12-2-3-20(31)18-13-16(25)6-9-19(18)26/h4-11,13-14,20,30H,2-3,12H2,1H3,(H,28,33)/t20-/m1/s1
InChIKey
CDMQMPKUGUVGIR-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
46182706
ChEBI ID
CHEMBL4114304
TTD ID
D04QHI
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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]
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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.