AZD4573   Click here for help

GtoPdb Ligand ID: 11782

Synonyms: AZD-4573 | compound 24 [PMID: 33306391]
PDB Ligand
Compound class: Synthetic organic
Comment: AZD4573 is a potent inhibitor of cyclin dependent kinase 9 (CDK9), that was designed for potential to treat haematological malignancies [1-3]. Inhibition of CDK9 disrupts the expression of cancer-promoting genes such as MCL-1, and induces apoptosis.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 88.91
Molecular weight 429.19
XLogP 3.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1ncc(c(c1)c1cnn2c1CC(C2)(C)C)Cl
Isomeric SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1ncc(c(c1)c1c2CC(Cn2nc1)(C)C)Cl
InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
InChI Key AVIWDYSJSPOOAR-LSDHHAIUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,3R)-3-acetamido-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
Synonyms Click here for help
AZD-4573 | compound 24 [PMID: 33306391]
Database Links Click here for help
BindingDB Ligand 50528817
CAS Registry No. 2057509-72-3 (source: PubChem)
ChEMBL Ligand CHEMBL4462530
GtoPdb PubChem SID 458923817
PubChem CID 124155204
RCSB PDB Ligand Q6E
Search Google for chemical match using the InChIKey AVIWDYSJSPOOAR-LSDHHAIUSA-N
Search Google for chemicals with the same backbone AVIWDYSJSPOOAR
Search UniChem for chemical match using the InChIKey AVIWDYSJSPOOAR-LSDHHAIUSA-N
Search UniChem for chemicals with the same backbone AVIWDYSJSPOOAR