PALBOCICLIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EF01
UNII G9ZF61LE7G

Structure

InChI Key AHJRHEGDXFFMBM-UHFFFAOYSA-N
Smiles CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChI
InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29N7O2
Molecular Weight 447.54
AlogP 2.97
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 105.04
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
CDK6/cyclin D1 inhibitor INHIBITOR FDA
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
- 230-230 - - 5-42
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 794.33-892 - 364
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 2-100 - 3-27 -97-104.7
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 63.1 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 63.1 - - -
Other cytosolic protein
- 2-230 - 3-364 -97-104.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
350-400 2-892 - 3-364 -97-104.7

Target Conservation

Protein: Cyclin-dependent kinase 4/cyclin D1
Description: Cyclin-dependent kinase 4
Organism : Homo sapiens
P11802 ENSG00000135446
Protein: CDK6/cyclin D1
Description: G1/S-specific cyclin-D1
Organism : Homo sapiens
P24385 ENSG00000110092
Protein: Cyclin-dependent kinase 4/cyclin D1
Description: G1/S-specific cyclin-D1
Organism : Homo sapiens
P24385 ENSG00000110092
Protein: CDK6/cyclin D1
Description: Cyclin-dependent kinase 6
Organism : Homo sapiens
Q00534 ENSG00000105810

Cross References

Resources Reference
ChEBI 85993
ChEMBL CHEMBL189963
DrugBank DB09073
DrugCentral 4941
FDA SRS G9ZF61LE7G
Guide to Pharmacology 7380
PDB LQQ
PharmGKB PA166153469
PubChem 5330286
SureChEMBL SCHEMBL462630
ZINC ZINC000003938686
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