| General Information | |
|---|---|
| ZINC ID | ZINC000013559262 |
| Molecular Weight (Da) | 495 |
| SMILES | CN/C(=N/S(=O)(=O)c1c(C)cc(C)cc1C)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C26Cl1N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.965 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 6.165 |
| Activity (Ki) in nM | 0.3981 |
| Polar Surface Area (PSA) | 82.51 |
| 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 | 0.949 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.91 |
| Xlogp3 | 5.83 |
| Wlogp | 5.35 |
| Mlogp | 4.43 |
| Silicos-it log p | 5.52 |
| Consensus log p | 5.01 |
| Esol log s | -6.58 |
| Esol solubility (mg/ml) | 0.000131 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.000023 |
| Ali solubility (mol/l) | 4.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 3.44E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.446 |
| Logd | 2.499 |
| Logp | 5.251 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.85% |
| Vdss | 0.751 |
| Fu | 2.46% |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.956 |
| Cl | 0.723 |
| T12 | 0.133 |
| H-ht | 0.743 |
| Dili | 0.984 |
| Roa | 0.469 |
| Fdamdd | 0.903 |
| Skinsen | 0.098 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.884 |
| Bcf | 1.214 |
| Igc50 | 5.077 |
| Lc50 | 6.022 |
| Lc50dm | 5.212 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.341 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.783 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.905 |
| Sr-are | 0.301 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.564 |
| Vol | 490.313 |
| Dense | 1.008 |
| 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 | 0.408 |
| Synth | 3.185 |
| Fsp3 | 0.231 |
| Mce-18 | 81.25 |
| Natural product-likeness | -0.822 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |