asnuciclib   Click here for help

GtoPdb Ligand ID: 12074

Synonyms: CDKI-73 | compound 12e [PMID: 23301767] | LS-007
Compound class: Synthetic organic
Comment: Asnuciclib (CDKI-73) is an orally bioavailable cyclin-dependent kinase 9 (CDK9) inhibitor that was developed for antineoplastic potential [1-2]. CDK9 plays a crucial role in the oncogenic transcription that's promoted by mixed-lineage leukemia gene (MLL) translocations in acute myeloid leukemia.
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 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 159.51
Molecular weight 394.07
XLogP 0.71
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CNc1nc(c(s1)c1nc(ncc1F)Nc1cccc(c1)S(=O)(=O)N)C
Isomeric SMILES Cc1c(sc(n1)NC)c1nc(ncc1F)Nc1cc(ccc1)S(=O)(=O)N
InChI InChI=1S/C15H15FN6O2S2/c1-8-13(25-15(18-2)20-8)12-11(16)7-19-14(22-12)21-9-4-3-5-10(6-9)26(17,23)24/h3-7H,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel