Details of the Drug

General Information of Drug (ID: DMZ9VCF)

Drug Name
X-396
Synonyms ALK inhibitors (cancer); X-276; X-353; X-376; ALK inhibitors (cancer), Xcovery; Anaplastic lymphoma kinase inhibitors (cancer), Xcovery
Indication
Disease Entry ICD 11 Status REF
Advanced solid tumour 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 547.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H25Cl2FN6O3
IUPAC Name
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide
Canonical SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
InChIKey
ONPGOSVDVDPBCY-CQSZACIVSA-N
Cross-matching ID
PubChem CID
56960447
ChEBI ID
CHEMBL2376648
CAS Number
1365267-27-1
UNII
7DR7JMB8BH
DrugBank ID
DB13104
TTD ID
D0L9PA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ALK tyrosine kinase receptor (ALK) TTPMQSO ALK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Advanced solid tumour
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ALK tyrosine kinase receptor (ALK) DTT ALK 7.19E-15 0.18 0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01625234) Phase 1/2 Study of X-396, an Oral ALK Inhibitor, in Patients With ALK-positive Non-Small Cell Lung Cancer. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Xcovery.