Synonyms
Status
Molecule Category Free-form
UNII 1GAJ98SC2X
EPA CompTox DTXSID00229072

Structure

InChI Key XLSYZSRXVVCHLS-UHFFFAOYSA-N
Smiles COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChI
InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H35N7O4
Molecular Weight 545.64
AlogP 2.42
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 115.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Target Conservation

Protein: Cyclin-dependent kinase 1

Description: Cyclin-dependent kinase 1

Organism : Homo sapiens

P06493 ENSG00000170312
Protein: Cyclin-dependent kinase 4

Description: Cyclin-dependent kinase 4

Organism : Homo sapiens

P11802 ENSG00000135446
Protein: Cyclin-dependent kinase 2

Description: Cyclin-dependent kinase 2

Organism : Homo sapiens

P24941 ENSG00000123374
Protein: Cyclin-dependent kinase 7

Description: Cyclin-dependent kinase 7

Organism : Homo sapiens

P50613 ENSG00000134058
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
ChEMBL CHEMBL3545083
FDA SRS 1GAJ98SC2X
Guide to Pharmacology 7744
PubChem 11285001
SureChEMBL SCHEMBL10087436
ZINC ZINC000043128366