dasatinib   Click here for help

GtoPdb Ligand ID: 5678

Synonyms: BMS 345825 | BMS 354825 | BMS 35482513 | Sprycel®
Approved drug PDB Ligand Immunopharmacology Ligand
dasatinib is an approved drug (FDA & EMA (2006))
Compound class: Synthetic organic
Comment: Dasatinib is a Type-1 kinase inhibitor and was first approved by the FDA in 2006.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 134.75
Molecular weight 487.16
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
Isomeric SMILES OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChI Key ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2006))
WHO Essential Medicine WHO Essential Medicines List (EML) (22nd List, 2021). Access PDF version.
Click to view more information about the WHO Model Lists of Essential Medicines.
IUPAC Name Click here for help
N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
International Nonproprietary Names Click here for help
INN number INN
8712 dasatinib
Synonyms Click here for help
BMS 345825 | BMS 354825 | BMS 35482513 | Sprycel®
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9669723
Reactome Reaction Reactome logo R-HSA-9674430, R-HSA-9674095, R-HSA-9669900, R-HSA-9669855, R-HSA-9669854
Other databases
CAS Registry No. 302962-49-8
ChEMBL Ligand CHEMBL1421
DrugBank Ligand DB01254
DrugCentral Ligand 785
GtoPdb PubChem SID 178102305
PubChem CID 3062316
RCSB PDB Ligand 1N1
Search Google for chemical match using the InChIKey ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZBNZXTGUTAYRHI
Search PubMed clinical trials dasatinib
Search PubMed titles dasatinib
Search PubMed titles/abstracts dasatinib
SynPHARM 78746 (in complex with ABL proto-oncogene 1, non-receptor tyrosine kinase)
UniChem Compound Search for chemical match using the InChIKey ZBNZXTGUTAYRHI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Wikipedia Dasatinib

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Tocris
Dasatinib
Cat. No. 6793