| General Information | |
|---|---|
| ZINC ID | ZINC000013559231 |
| Molecular Weight (Da) | 473 |
| SMILES | N/C(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C22Cl2N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.75 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.165 |
| Activity (Ki) in nM | 0.3162 |
| Polar Surface Area (PSA) | 96.5 |
| 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 | 1.026 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.7 |
| Xlogp3 | 4.96 |
| Wlogp | 4.82 |
| Mlogp | 4.09 |
| Silicos-it log p | 4.12 |
| Consensus log p | 4.34 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 0.000474 |
| Esol solubility (mol/l) | 0.000001 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000892 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000341 |
| Silicos-it solubility (mol/l) | 7.19E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.73 |
| Logd | 2.483 |
| Logp | 4.285 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 99.34% |
| Vdss | 0.81 |
| Fu | 2.00% |
| Cyp1a2-inh | 0.38 |
| Cyp1a2-sub | 0.901 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.891 |
| Cl | 0.626 |
| T12 | 0.056 |
| H-ht | 0.811 |
| Dili | 0.988 |
| Roa | 0.562 |
| Fdamdd | 0.638 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.587 |
| Bcf | 0.629 |
| Igc50 | 4.866 |
| Lc50 | 5.325 |
| Lc50dm | 5.075 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.348 |
| Nr-ahr | 0.198 |
| Nr-aromatase | 0.117 |
| Nr-er | 0.801 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.484 |
| Sr-are | 0.648 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.727 |
| Vol | 436.34 |
| Dense | 1.082 |
| 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 | 0.425 |
| Synth | 3.044 |
| Fsp3 | 0.091 |
| Mce-18 | 76 |
| Natural product-likeness | -0.764 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |