Genomics of Drug Sensitivity in Cancer PHA-793887
Synonyms PHA793887, PHA 793887
Targets CDK2, CDK7, CDK5
Target pathway Cell cycle
PubCHEM ID 46191454
Jsmol
Download molecule 46191454
PUBCHEM IUPAC INCHI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
Smiles O=C(N1(C(C=2(NN=C(C=2(C1))NC(=O)CC(C)C))(C)C))C3(CCN(C)CC3)
Cluster number 30
calculated LogS -2,237
Molecular weight 361,488
calculated LogP 1,3557
H-Acceptors 7
H-Donors 2
Ro5 violations 0
Druglikeness 10,43
DrugScore 0,881564484461436
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,466
Rat Acute Toxicity 2,7614
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,274
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor2 Inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2 Inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,4327
AMES Toxicity Non AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogenicity (Three-class) Non-carcinogens
Carcinogens Non-required
Blood-Brain Barrier BBB+
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
Human Intestinal Absorption HIA+
Aqueous solubility -3,0738
Information useful only for research purposes.