quizartinib   

GtoPdb Ligand ID: 5658

Synonyms: AC 010220 | AC 220 | AC220
Compound class: Synthetic organic
Comment: This is compound 7 in [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 134.4
Molecular weight 560.22
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2ccc(c1)OCCN1CCOCC1
Isomeric SMILES O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2ccc(c1)OCCN1CCOCC1
InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
InChI Key CVWXJKQAOSCOAB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-(4-{10-[2-(morpholin-4-yl)ethoxy]-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-4-yl}phenyl)urea
International Nonproprietary Names
INN number INN
9356 quizartinib
Synonyms
AC 010220 | AC 220 | AC220
Database Links
CAS Registry No. 950769-58-1
ChEMBL Ligand CHEMBL576982
DrugCentral Ligand 5341
GtoPdb PubChem SID 178102286
PubChem CID 24889392
RCSB PDB Ligand P30
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Tocris
Quizartinib
Cat. No. 6788