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.
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12149 asnuciclib
Synonyms Click here for help
CDKI-73 | compound 12e [PMID: 23301767] | LS-007
Database Links Click here for help
BindingDB Ligand 50431360
CAS Registry No. 1421693-22-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL2347597
GtoPdb PubChem SID 472319196
PubChem CID 71561915
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UniChem Connectivity Search for chemical match using the InChIKey GAIOPWBQKZMUNO-UHFFFAOYSA-N