| General Information | |
|---|---|
| ZINC ID | ZINC000013559240 |
| Molecular Weight (Da) | 489 |
| SMILES | N/C(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@](O)(c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C22Cl2N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.996 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.565 |
| Activity (Ki) in nM | 707.946 |
| Polar Surface Area (PSA) | 116.73 |
| 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 | 0.97037041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.53 |
| Xlogp3 | 4.19 |
| Wlogp | 3.82 |
| Mlogp | 3.29 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.69 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 0.00123 |
| Esol solubility (mol/l) | 0.00000251 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000218 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.77 |
| Silicos-it solubility (mg/ml) | 0.00000831 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.31 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.826 |
| Logd | 1.865 |
| Logp | 3.531 |
| F (20%) | 0.002 |
| F (30%) | 0.019 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 0.692 |
| Fu | 2.83% |
| Cyp1a2-inh | 0.418 |
| Cyp1a2-sub | 0.746 |
| Cyp2c19-inh | 0.831 |
| Cyp2c19-sub | 0.878 |
| Cl | 0.767 |
| T12 | 0.07 |
| H-ht | 0.851 |
| Dili | 0.985 |
| Roa | 0.37 |
| Fdamdd | 0.377 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.697 |
| Bcf | 0.414 |
| Igc50 | 4.236 |
| Lc50 | 4.055 |
| Lc50dm | 4.438 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.829 |
| Nr-ahr | 0.311 |
| Nr-aromatase | 0.336 |
| Nr-er | 0.501 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.075 |
| Sr-are | 0.465 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.887 |
| Vol | 445.13 |
| Dense | 1.096 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.383 |
| Synth | 3.234 |
| Fsp3 | 0.091 |
| Mce-18 | 82.333 |
| Natural product-likeness | -0.433 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |