| General Information | |
|---|---|
| ZINC ID | ZINC000049114444 |
| Molecular Weight (Da) | 512 |
| SMILES | C[S@@](=O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.194 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.625 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 86.44 |
| 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 | 0.883 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.13 |
| Xlogp3 | 5.25 |
| Wlogp | 5.85 |
| Mlogp | 4.46 |
| Silicos-it log p | 3.85 |
| Consensus log p | 4.71 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000246 |
| Esol solubility (mol/l) | 0.00000048 |
| Esol class | Poorly sol |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 0.0000785 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.23 |
| Silicos-it solubility (mg/ml) | 0.00000301 |
| Silicos-it solubility (mol/l) | 5.89E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.115 |
| Logd | 3.352 |
| Logp | 4.918 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.10E-05 |
| Ppb | 0.996 |
| Vdss | 0.653 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.187 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.643 |
| Cyp2c19-sub | 0.838 |
| Cl | 7.491 |
| T12 | 0.028 |
| H-ht | 0.616 |
| Dili | 0.976 |
| Roa | 0.174 |
| Fdamdd | 0.686 |
| Skinsen | 0.141 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.918 |
| Bcf | 1.835 |
| Igc50 | 4.849 |
| Lc50 | 6.27 |
| Lc50dm | 6.076 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.952 |
| Nr-aromatase | 0.388 |
| Nr-er | 0.158 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.959 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.627 |
| Vol | 456.824 |
| Dense | 1.117 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.468 |
| Synth | 3.443 |
| Fsp3 | 0.273 |
| Mce-18 | 80.571 |
| Natural product-likeness | -1.254 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |