Genomics of Drug Sensitivity in Cancer MPS-1-IN-1
Synonyms
Targets MPS1
Target pathway Mitosis
PubCHEM ID 25195352
Jsmol
Download molecule 25195352
PUBCHEM IUPAC INCHI InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Smiles S(=O)(=O)(C5(=C(NC1(=C4(C(=NC(=C1)NC3(=C(OC)C=C(N2(CCC(O)CC2))C=C3))NC=C4)))C=CC=C5))C(C)C
Cluster number 39
calculated LogS -7,328
Molecular weight 535,667
calculated LogP 4,2095
H-Acceptors 9
H-Donors 4
Ro5 violations 1
Druglikeness -0,82733
DrugScore 8,02280574133612E-02
Mutagenic high
Tumorigenic low
Reproductive Effective low
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,4143
Rat Acute Toxicity 2,5314
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,7305
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 0,4408
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 High CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
Human Intestinal Absorption HIA+
Aqueous solubility -3,4195
Information useful only for research purposes.