| General Information | |
|---|---|
| ZINC ID | ZINC000095572208 |
| Molecular Weight (Da) | 580 |
| SMILES | O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1 |
| Molecular Formula | C28Cl2N6O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 153.832 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 39 |
| LogP | 5.898 |
| Activity (Ki) in nM | 5888.437 |
| Polar Surface Area (PSA) | 101.39 |
| 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 | 1.098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.31 |
| Xlogp3 | 6.3 |
| Wlogp | 6.44 |
| Mlogp | 4.43 |
| Silicos-it log p | 3.77 |
| Consensus log p | 5.05 |
| Esol log s | -7.52 |
| Esol solubility (mg/ml) | 0.0000176 |
| Esol solubility (mol/l) | 3.03E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 0.00000351 |
| Ali solubility (mol/l) | 6.05E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.32 |
| Silicos-it solubility (mg/ml) | 2.78E-08 |
| Silicos-it solubility (mol/l) | 4.80E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.36 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.543 |
| Logd | 4.426 |
| Logp | 5.551 |
| F (20%) | 0.003 |
| F (30%) | 0.06 |
| Mdck | 2.12E-05 |
| Ppb | 0.9799 |
| Vdss | 1.195 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.593 |
| Cyp1a2-sub | 0.29 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.156 |
| Cl | 2.93 |
| T12 | 0.022 |
| H-ht | 0.92 |
| Dili | 0.99 |
| Roa | 0.576 |
| Fdamdd | 0.931 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.525 |
| Bcf | 1.811 |
| Igc50 | 4.934 |
| Lc50 | 5.457 |
| Lc50dm | 4.287 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.053 |
| Nr-ahr | 0.403 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.732 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.863 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.307 |
| Sr-hse | 0.545 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.91 |
| Vol | 539.724 |
| Dense | 1.071 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.276 |
| Synth | 2.572 |
| Fsp3 | 0.179 |
| Mce-18 | 76 |
| Natural product-likeness | -1.694 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |