Details of the Drug

General Information of Drug (ID: DME0F5W)

Drug Name
XL418
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Therapeutic Class
Anticancer Agents
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 609.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C26H32BrF3N8O
IUPAC Name
1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]-4,4,4-trifluorobutan-1-one
Canonical SMILES
CC1=C(C=C(C=C1N2CCN(CC2)C3=NC=NC4=NNC(=C43)Br)C(=O)CCC(F)(F)F)NCCN5CCCC5
InChI
InChI=1S/C26H32BrF3N8O/c1-17-19(31-6-9-36-7-2-3-8-36)14-18(21(39)4-5-26(28,29)30)15-20(17)37-10-12-38(13-11-37)25-22-23(27)34-35-24(22)32-16-33-25/h14-16,31H,2-13H2,1H3,(H,32,33,34,35)
InChIKey
IKBSEBRGSVFUHM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56963011
ChEBI ID
CHEMBL2016893
CAS Number
871343-09-8
UNII
OLJ18SRI8A
DrugBank ID
DB05204
TTD ID
D0X2JM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
RAC-gamma serine/threonine-protein kinase (AKT3) TTAZ05C AKT3_HUMAN Modulator [2]
Ribosomal protein S6 kinase (S6K) TT7M3PI NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
RAC-gamma serine/threonine-protein kinase (AKT3) DTT AKT3 6.79E-01 -0.02 -0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00460278) Study of XL418 in Adults With Solid Tumors. U.S. National Institutes of Health.
2 Targeting the phosphoinositide 3-kinase (PI3K) pathway in cancer