dinaciclib   Click here for help

GtoPdb Ligand ID: 7379

Synonyms: SCH727965
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Dinaciclib is a potent cyclin-dependent kinase (CDK) inhibitor, inhibiting the CDK4 and 6 isoforms [6]. Dinaciclib has also been reported to interact with the acetyl-lysine recognition domain of the bromodomain testis-specific protein BRDT [6]. BRDT is a member of the BET family of bromodomain-containing proteins which are considered to be atypical kinases.

SARS-CoV-2: SARS-CoV-2 may regulate the host cell cycle to enhance viral replication, and in vitro phosphoproteomics analysis suggests that viral hijacking of the CDK signalling pathway may, at least in part, mediate this mechanism [2]. Pharmacological inhibition of the CDK pathway with dinaciclib has anti-SARS-CoV-2 activity in two model cells lines, A549-ACE2 cells (IC50 32 nM) and Vero E6 cells (IC50 127 nM).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.63
Molecular weight 396.23
XLogP 4.19
No. Lipinski's rules broken 0
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Canonical SMILES OCCC1CCCCN1c1cc(NCc2ccc[n+](c2)[O-])n2c(n1)c(CC)cn2
Isomeric SMILES OCC[C@@H]1CCCCN1c1cc(NCc2ccc[n+](c2)[O-])n2c(n1)c(CC)cn2
InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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
9157 dinaciclib
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Database Links Click here for help
CAS Registry No. 779353-01-4
ChEMBL Ligand CHEMBL2103840
GtoPdb PubChem SID 178103951
PubChem CID 46926350
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SynPHARM 79363 (in complex with cyclin dependent kinase 2)
UniChem Compound Search for chemical match using the InChIKey PIMQWRZWLQKKBJ-SFHVURJKSA-N
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