Genomics of Drug Sensitivity in Cancer GSK1904529A
Synonyms GSK-1904529A, GSK 1904529A
Targets IGF1R, IR
Target pathway IGFR signaling
PubCHEM ID 25124816
Jsmol
Download molecule 25124816
PUBCHEM IUPAC INCHI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-
Smiles S(=O)(=O)(N8(CCN(C7(CCN(C6(=C(C=C(NC5(=NC(C=2(N1(C(C=CC=C1)=NC=2C3(=CC(=C(OC)C=C3)C(=O)NC4(=C(F)C=CC=C4F)))))=CC=N5))C(=C6)OC)CC))CC7))CC8))C
Cluster number 42
calculated LogS -10,163
Molecular weight 851,977
calculated LogP 6,3969
H-Acceptors 14
H-Donors 2
Ro5 violations 3
Druglikeness 8,0271
DrugScore 5,50045281717155E-02
Mutagenic high
Tumorigenic none
Reproductive Effective high
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,3723
Rat Acute Toxicity 2,6692
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,7824
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 0,5815
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 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 -3,9415
Information useful only for research purposes.