| General Information | |
|---|---|
| ZINC ID | ZINC000049068437 |
| Molecular Weight (Da) | 512 |
| SMILES | C[S@](=O)c1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.213 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.877 |
| Activity (Ki) in nM | 6.3096 |
| 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 | 0.891 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.91 |
| Xlogp3 | 5.36 |
| Wlogp | 5.85 |
| Mlogp | 4.33 |
| Silicos-it log p | 3.85 |
| Consensus log p | 4.66 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.00021 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -6.93 |
| Ali solubility (mg/ml) | 0.0000603 |
| Ali solubility (mol/l) | 0.00000011 |
| 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) | -5.62 |
| 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 | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.397 |
| Logd | 2.6 |
| Logp | 4.337 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.04% |
| Vdss | 0.245 |
| Fu | 1.05% |
| Cyp1a2-inh | 0.241 |
| Cyp1a2-sub | 0.829 |
| Cyp2c19-inh | 0.554 |
| Cyp2c19-sub | 0.776 |
| Cl | 2.81 |
| T12 | 0.118 |
| H-ht | 0.577 |
| Dili | 0.937 |
| Roa | 0.242 |
| Fdamdd | 0.953 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.817 |
| Bcf | 1.76 |
| Igc50 | 4.779 |
| Lc50 | 5.74 |
| Lc50dm | 5.816 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.937 |
| Nr-aromatase | 0.064 |
| Nr-er | 0.141 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.969 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.854 |
| Sr-p53 | 0.507 |
| 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 | - |
| Toxicophores | 4 |
| Qed | 0.468 |
| Synth | 3.461 |
| Fsp3 | 0.273 |
| Mce-18 | 80.571 |
| Natural product-likeness | -1.224 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |