| General Information | |
|---|---|
| ZINC ID | ZINC000049744782 |
| Molecular Weight (Da) | 592 |
| SMILES | O=S1(=O)CCN(/C(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 |
| Molecular Formula | C26Cl2N4O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.64 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 38 |
| LogP | 4.993 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 116.24 |
| 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 | 1.013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.8 |
| Xlogp3 | 4.69 |
| Wlogp | 5.29 |
| Mlogp | 3.99 |
| Silicos-it log p | 4.01 |
| Consensus log p | 4.36 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000227 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000818 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 0.0000011 |
| Silicos-it solubility (mol/l) | 1.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| Lipinski number of violations | 1 |
| 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 | 4.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.832 |
| Logd | 2.221 |
| Logp | 3.462 |
| F (20%) | 0.004 |
| F (30%) | 0.055 |
| Mdck | - |
| Ppb | 98.56% |
| Vdss | 0.689 |
| Fu | 3.82% |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.334 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.836 |
| Cl | 1.238 |
| T12 | 0.122 |
| H-ht | 0.891 |
| Dili | 0.994 |
| Roa | 0.032 |
| Fdamdd | 0.229 |
| Skinsen | 0.385 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.045 |
| Bcf | 0.466 |
| Igc50 | 4.846 |
| Lc50 | 5.52 |
| Lc50dm | 4.894 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.102 |
| Nr-aromatase | 0.507 |
| Nr-er | 0.461 |
| Nr-er-lbd | 0.489 |
| Nr-ppar-gamma | 0.744 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.175 |
| Vol | 533.057 |
| Dense | 1.107 |
| Flex | 0.176 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.332 |
| Synth | 3.438 |
| Fsp3 | 0.231 |
| Mce-18 | 104.625 |
| Natural product-likeness | -1.076 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |