DINACICLIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 4V8ECV0NBQ

Structure
InChI Key PIMQWRZWLQKKBJ-SFHVURJKSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Cyclin-dependent kinase 1 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
- 3-72 18 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 1-45 - - -
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
- 4-178 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family
- 1-45 18 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 1-45 18 - -
Enzyme Kinase Protein kinase regulatory subunit
- 1-67 - - -
Enzyme
- 1-45 18 70 -
Epigenetic regulator Reader Bromodomain
- 19000 - - -
Other cytosolic protein
- 4-178 - - -
Unclassified protein
- 170-170 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 3 D015451 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials
Breast Neoplasms, Male 1 D018567 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Leukemia, Prolymphocytic 1 D015463 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 779353-01-4
ChEBI 95060
ChEMBL CHEMBL2103840
DrugBank DB12021
FDA SRS 4V8ECV0NBQ
Guide to Pharmacology 7379
PubChem 46926350
SureChEMBL SCHEMBL12048446
ZINC ZINC000034894449
CONTENTS