Details of the Drug

General Information of Drug (ID: DMULTAI)

Drug Name

Imidazo[1,2-b]pyridazine derivative 1

Synonyms

PMID28270010-Compound-Figure22-1

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

417.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H24FN5O
IUPAC Name: 3-[4-[[(2S)-azetidin-2-yl]methoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine
Canonical SMILES: C[C@H](C1=CC(=CC=C1)F)NC2=NN3C(=NC=C3C4=CC=C(C=C4)OC[C@@H]5CCN5)C=C2
InChI: InChI=1S/C24H24FN5O/c1-16(18-3-2-4-19(25)13-18)28-23-9-10-24-27-14-22(30(24)29-23)17-5-7-21(8-6-17)31-15-20-11-12-26-20/h2-10,13-14,16,20,26H,11-12,15H2,1H3,(H,28,29)/t16-,20+/m1/s1
InChIKey: FQCGOBGLJQWKJA-UZLBHIALSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Ros (ROS1)	TTSZ6Y3	ROS1_HUMAN	Inhibitor	[1]
Tropomyosin-related kinase A (TrkA)	TTTDVOJ	NTRK1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

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)

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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.