Details of the Drug

General Information of Drug (ID: DMQ94CT)

Drug Name
AT9283
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 3 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 381.4
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H23N7O2
IUPAC Name
1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
Canonical SMILES
C1CC1NC(=O)NC2=C(NN=C2)C3=NC4=C(N3)C=C(C=C4)CN5CCOCC5
InChI
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKey
LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135398495
ChEBI ID
CHEBI:125514
CAS Number
896466-04-9
DrugBank ID
DB05169
TTD ID
D05PZB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aurora kinase A (AURKA) TTPS3C0 AURKA_HUMAN Modulator [2]
Aurora kinase B (AURKB) TT5LS6T AURKB_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aurora kinase B (AURKB) OTIY4VHU AURKB_HUMAN Post-Translational Modifications [3]
Signal transducer and activator of transcription 5B (STAT5B) OTZVPEBT STA5B_HUMAN Post-Translational Modifications [3]
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
Aurora kinase A (AURKA) DTT AURKA 9.41E-46 -1.78 -2.05
Aurora kinase B (AURKB) DTT AURKB 3.52E-36 -0.82 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7949).
2 A phase I trial of AT9283 (a selective inhibitor of aurora kinases) in children and adolescents with solid tumors: a Cancer Research UK study. Clin Cancer Res. 2015 Jan 15;21(2):267-73.
3 STAT5BN642H is a driver mutation for T cell neoplasia. J Clin Invest. 2018 Jan 2;128(1):387-401. doi: 10.1172/JCI94509. Epub 2017 Dec 4.