| General Information | |
|---|---|
| ZINC ID | ZINC000095577264 |
| Molecular Weight (Da) | 540 |
| SMILES | CCOC(=O)Nc1ccc(S(=O)(=O)/N=C(NC)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C26Cl1N5O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.076 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 5.291 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 120.84 |
| 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 | 0.99631965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.03 |
| Xlogp3 | 4.68 |
| Wlogp | 4.8 |
| Mlogp | 4.3 |
| Silicos-it log p | 3.58 |
| Consensus log p | 4.28 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.000787 |
| Esol solubility (mol/l) | 0.00000146 |
| Esol class | Moderately |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000613 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 0.00000089 |
| Silicos-it solubility (mol/l) | 1.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.27 |
| 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 | 4.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.366 |
| Logd | 3.336 |
| Logp | 3.893 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.19% |
| Vdss | 0.608 |
| Fu | 2.55% |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.901 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.576 |
| Cl | 0.874 |
| T12 | 0.078 |
| H-ht | 0.759 |
| Dili | 0.988 |
| Roa | 0.08 |
| Fdamdd | 0.613 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.286 |
| Bcf | 0.844 |
| Igc50 | 4.969 |
| Lc50 | 6.272 |
| Lc50dm | 5.423 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.788 |
| Nr-aromatase | 0.213 |
| Nr-er | 0.904 |
| Nr-er-lbd | 0.069 |
| Nr-ppar-gamma | 0.09 |
| Sr-are | 0.631 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.677 |
| Vol | 516.254 |
| Dense | 1.044 |
| Flex | 0.37 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.347 |
| Synth | 3.199 |
| Fsp3 | 0.192 |
| Mce-18 | 78.226 |
| Natural product-likeness | -1.115 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |