Details of the Drug

General Information of Drug (ID: DMHTG38)

Drug Name
XL844
Synonyms SCHEMBL14517914; XL-844
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Discontinued in Phase 1 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 287.32
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H17N5O2
IUPAC Name
1-[2-(3-aminopropoxy)phenyl]-3-pyrazin-2-ylurea
Canonical SMILES
C1=CC=C(C(=C1)NC(=O)NC2=NC=CN=C2)OCCCN
InChI
InChI=1S/C14H17N5O2/c15-6-3-9-21-12-5-2-1-4-11(12)18-14(20)19-13-10-16-7-8-17-13/h1-2,4-5,7-8,10H,3,6,9,15H2,(H2,17,18,19,20)
InChIKey
UVSSZSQSZGKMAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10016910
DrugBank ID
DB05149
TTD ID
D05UGJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Modulator [2]
Serine/threonine-protein kinase Chk2 (RAD53) TT9ABMF CHK2_HUMAN 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
Checkpoint kinase-1 (CHK1) DTT CHEK1 7.22E-191 1.43 4.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00234481) Safety Study of XL844 in Subjects With Chronic Lymphocytic Leukemia. U.S. National Institutes of Health.
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.