Genomics of Drug Sensitivity in Cancer SGC0946
Synonyms
Targets DOT1L
Target pathway Chromatin histone methylation
PubCHEM ID 56962337
Jsmol
Download molecule 56962337
PUBCHEM IUPAC INCHI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
Smiles [Br]C=2(C1(=C(N=CN=C1N(C=2)C4(OC(CN(C(C)C)CCCNC(=O)NC3(=CC=C(C(C)(C)C)C=C3))C(C4O)O))N))
Cluster number 19
calculated LogS -6,964
Molecular weight 618,575
calculated LogP 3,3752
H-Acceptors 11
H-Donors 5
Ro5 violations 2
Druglikeness -4,6215
DrugScore 0,155348636890293
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,3838
Rat Acute Toxicity 2,6581
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,1717
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 Non-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 0,5339
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 Lysosome
Human Intestinal Absorption HIA+
Aqueous solubility -3,3959
Information useful only for research purposes.