Details of the Drug

General Information of Drug (ID: DMNU2MH)

Drug Name
Tandutinib
Synonyms
CT 53518; CT53518; MLN 518; CT-53518; MLN-0518; MLN-518; MLN518, CT53518; Tandutinib (USAN/INN); (4-(6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide; 4-(6-Methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl)piperazine-1-carboxylic acid (4-isopropoxyphenyl)amide; 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
Indication
Disease Entry ICD 11 Status REF
Anaplastic mixed oligoastrocytoma 2A00.0Y Discontinued in Phase 2 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 562.7
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C31H42N6O4
IUPAC Name
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
Canonical SMILES
CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5
InChI
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
InChIKey
UXXQOJXBIDBUAC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3038522
ChEBI ID
CHEBI:90237
CAS Number
387867-13-2
DrugBank ID
DB05465
TTD ID
D0IT6Q
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fms-like tyrosine kinase 3 (FLT-3) TTGJCWZ FLT3_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 Anaplastic mixed oligoastrocytoma
ICD Disease Classification 2A00.0Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Fms-like tyrosine kinase 3 (FLT-3) DTT FLT3 2.11E-01 -0.05 -0.16
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: 5695).
2 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.