| General Information | |
|---|---|
| ZINC ID | ZINC000084654180 |
| Molecular Weight (Da) | 506 |
| SMILES | CC(=O)N1CCC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1 |
| Molecular Formula | C24Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.721 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 5.537 |
| Activity (Ki) in nM | 4365.158 |
| Polar Surface Area (PSA) | 67.23 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.006 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.41 |
| Xlogp3 | 5.46 |
| Wlogp | 5.17 |
| Mlogp | 4.2 |
| Silicos-it log p | 5.11 |
| Consensus log p | 4.87 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 0.000201 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 0.000119 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.00000239 |
| Silicos-it solubility (mol/l) | 4.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.049 |
| Logd | 4.176 |
| Logp | 5.127 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.03E-05 |
| Ppb | 0.9836 |
| Vdss | 1.079 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.299 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.328 |
| Cl | 2.852 |
| T12 | 0.057 |
| H-ht | 0.911 |
| Dili | 0.945 |
| Roa | 0.871 |
| Fdamdd | 0.594 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.098 |
| Bcf | 2.196 |
| Igc50 | 4.367 |
| Lc50 | 5.531 |
| Lc50dm | 5.534 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.754 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.925 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.822 |
| Sr-hse | 0.787 |
| Sr-mmp | 0.882 |
| Sr-p53 | 0.967 |
| Vol | 470.27 |
| Dense | 1.072 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.505 |
| Synth | 2.867 |
| Fsp3 | 0.292 |
| Mce-18 | 83.065 |
| Natural product-likeness | -1.538 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |