VORUCICLIB

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: W66XP666AM

Structure
InChI Key MRPGRAKIAJJGMM-OCCSQVGLSA-N
Smile CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO
InChI
InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19ClF3NO5
Molecular Weight 469.84
AlogP 4.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 94.14
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclin-dependent kinase 4 inhibitor
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
- 180 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 210 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK8 subfamily
- 12 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 1.7-400 - 0.626 -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 1.7-400 - 0.626 -
Enzyme Kinase Protein kinase regulatory subunit
- 0.626 - - -
Other cytosolic protein
- 22 - 0.626 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1000023-04-0
ChEMBL CHEMBL3905910
DrugBank DB15157
FDA SRS W66XP666AM
Guide to Pharmacology 9923
PubChem 67409219
SureChEMBL SCHEMBL3108205
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