| General Information | |
|---|---|
| ZINC ID | ZINC000028523265 |
| Molecular Weight (Da) | 448 |
| SMILES | CN/C(=N/S(=O)(=O)N(C)C(C)C)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C21Cl1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.427 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.447 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 85.75 |
| 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 | 0.569 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.49 |
| Xlogp3 | 3.88 |
| Wlogp | 3.62 |
| Mlogp | 3.35 |
| Silicos-it log p | 2.68 |
| Consensus log p | 3.4 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 0.00569 |
| Esol solubility (mol/l) | 0.0000127 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 0.00188 |
| Ali solubility (mol/l) | 0.00000419 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000186 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 4.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.613 |
| Logd | 2.916 |
| Logp | 3.899 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.20% |
| Vdss | 0.749 |
| Fu | 3.37% |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.582 |
| Cyp2c19-sub | 0.964 |
| Cl | 7.032 |
| T12 | 0.097 |
| H-ht | 0.727 |
| Dili | 0.993 |
| Roa | 0.366 |
| Fdamdd | 0.305 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.86 |
| Bcf | 1.4 |
| Igc50 | 4.652 |
| Lc50 | 5.322 |
| Lc50dm | 4.764 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.603 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.356 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.186 |
| Sr-are | 0.216 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.951 |
| Sr-p53 | 0.808 |
| Vol | 431.295 |
| Dense | 1.037 |
| Flex | 0.35 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.564 |
| Synth | 3.288 |
| Fsp3 | 0.333 |
| Mce-18 | 66 |
| Natural product-likeness | -0.897 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |