| General Information | |
|---|---|
| ZINC ID | ZINC000095575329 |
| Molecular Weight (Da) | 525 |
| SMILES | CCOC(=O)c1ccc(S(=O)(=O)/N=C(NC)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C26Cl1N4O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.117 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 4.911 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 108.81 |
| 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 | 0.86829292 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.6 |
| Xlogp3 | 4.95 |
| Wlogp | 4.6 |
| Mlogp | 4.67 |
| Silicos-it log p | 4.36 |
| Consensus log p | 4.64 |
| Esol log s | -5.99 |
| Esol solubility (mg/ml) | 0.000538 |
| Esol solubility (mol/l) | 0.00000102 |
| Esol class | Moderately |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 0.0000559 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.75 |
| Silicos-it solubility (mg/ml) | 0.00000093 |
| Silicos-it solubility (mol/l) | 1.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.257 |
| Logd | 3.466 |
| Logp | 4.11 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.36% |
| Vdss | 0.776 |
| Fu | 1.87% |
| Cyp1a2-inh | 0.258 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.284 |
| Cl | 1.344 |
| T12 | 0.073 |
| H-ht | 0.634 |
| Dili | 0.988 |
| Roa | 0.082 |
| Fdamdd | 0.236 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.161 |
| Bcf | 0.735 |
| Igc50 | 5.073 |
| Lc50 | 6.118 |
| Lc50dm | 5.193 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.338 |
| Nr-aromatase | 0.234 |
| Nr-er | 0.901 |
| Nr-er-lbd | 0.294 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.504 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.488 |
| Vol | 505.257 |
| Dense | 1.037 |
| Flex | 0.333 |
| 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 | 0.293 |
| Synth | 3.139 |
| Fsp3 | 0.192 |
| Mce-18 | 78.226 |
| Natural product-likeness | -0.896 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |