DINACICLIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 4V8ECV0NBQ

Structure

InChI Key PIMQWRZWLQKKBJ-SFHVURJKSA-N
Smiles CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28N6O2
Molecular Weight 396.5
AlogP 2.28
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 92.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Cyclin-dependent kinase 1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 1-72 18.4 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 1-67 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 170-170 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 1-178 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family
- 1-72 18.4 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 324-414 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 1-72 18.4 - -
Enzyme Kinase Protein kinase regulatory subunit
- 1-67 - - -
Enzyme
- 1-72 18.4 70 -
Other cytosolic protein
- 1-178 - - -
Unclassified protein
- 170-170 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
11 1-414 18.4 70 -
Trypanosoma brucei
- 80 - - -

Target Conservation

Protein: Cyclin-dependent kinase 1
Description: Cyclin-dependent kinase 1
Organism : Homo sapiens
P06493 ENSG00000170312
Protein: Cyclin-dependent kinase 2
Description: Cyclin-dependent kinase 2
Organism : Homo sapiens
P24941 ENSG00000123374
Protein: Cyclin-dependent kinase 9
Description: Cyclin-dependent kinase 9
Organism : Homo sapiens
P50750 ENSG00000136807
Protein: Cyclin-dependent kinase 5
Description: Cyclin-dependent kinase 5
Organism : Homo sapiens
Q00535 ENSG00000164885

Cross References

Resources Reference
ChEBI 95060
ChEMBL CHEMBL2103840
DrugBank DB12021
FDA SRS 4V8ECV0NBQ
Guide to Pharmacology 7379
PubChem 46926350
SureChEMBL SCHEMBL12048446
ZINC ZINC000034894449
CONTENTS