| General Information | |
|---|---|
| ZINC ID | ZINC000040915779 |
| Molecular Weight (Da) | 438 |
| SMILES | N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 |
| Molecular Formula | C19Cl2N3O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.4 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.071 |
| Activity (Ki) in nM | 0.5012 |
| Polar Surface Area (PSA) | 89.86 |
| 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 | 0.86 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.17 |
| Xlogp3 | 2.91 |
| Wlogp | 3.26 |
| Mlogp | 2.03 |
| Silicos-it log p | 2.95 |
| Consensus log p | 2.86 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.0184 |
| Esol solubility (mol/l) | 0.0000419 |
| Esol class | Moderately |
| Ali log s | -4.46 |
| Ali solubility (mg/ml) | 0.0153 |
| Ali solubility (mol/l) | 0.0000348 |
| Ali class | Moderately |
| Silicos-it logsw | -6.18 |
| Silicos-it solubility (mg/ml) | 0.00029 |
| Silicos-it solubility (mol/l) | 0.00000066 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.91 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.202 |
| Logd | 3.389 |
| Logp | 3.384 |
| F (20%) | 0.001 |
| F (30%) | 0.032 |
| Mdck | - |
| Ppb | 97.89% |
| Vdss | 0.538 |
| Fu | 1.77% |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.246 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.375 |
| Cl | 9.378 |
| T12 | 0.097 |
| H-ht | 0.95 |
| Dili | 0.979 |
| Roa | 0.346 |
| Fdamdd | 0.494 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.028 |
| Bcf | 0.884 |
| Igc50 | 3.542 |
| Lc50 | 4.279 |
| Lc50dm | 3.862 |
| Nr-ar | 0.626 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.089 |
| Nr-aromatase | 0.075 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.302 |
| Sr-p53 | 0.024 |
| Vol | 396.075 |
| Dense | 1.103 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.735 |
| Synth | 2.193 |
| Fsp3 | 0.263 |
| Mce-18 | 46.667 |
| Natural product-likeness | -1.904 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |