| General Information | |
|---|---|
| ZINC ID | ZINC000049756368 |
| Molecular Weight (Da) | 549 |
| SMILES | N#Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1 |
| Molecular Formula | C26Cl3N3O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.915 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 7.043 |
| Activity (Ki) in nM | 4.1687 |
| Polar Surface Area (PSA) | 81.58 |
| 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 | 0.9 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4 |
| Xlogp3 | 6.94 |
| Wlogp | 7.22 |
| Mlogp | 4.48 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.64 |
| Esol log s | -7.53 |
| Esol solubility (mg/ml) | 0.0000161 |
| Esol solubility (mol/l) | 2.92E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.47 |
| Ali solubility (mg/ml) | 0.00000188 |
| Ali solubility (mol/l) | 3.42E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 3.63E-08 |
| Silicos-it solubility (mol/l) | 6.62E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.257 |
| Logd | 4.744 |
| Logp | 6.673 |
| F (20%) | 0.002 |
| F (30%) | 0.112 |
| Mdck | - |
| Ppb | 99.90% |
| Vdss | 0.718 |
| Fu | 0.71% |
| Cyp1a2-inh | 0.396 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.152 |
| Cl | 5.048 |
| T12 | 0.006 |
| H-ht | 0.967 |
| Dili | 0.975 |
| Roa | 0.728 |
| Fdamdd | 0.971 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.605 |
| Bcf | 2.389 |
| Igc50 | 5.249 |
| Lc50 | 6.014 |
| Lc50dm | 5.77 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.544 |
| Nr-er-lbd | 0.217 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.85 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.846 |
| Sr-p53 | 0.634 |
| Vol | 509.738 |
| Dense | 1.073 |
| Flex | 0.259 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.351 |
| Synth | 3.219 |
| Fsp3 | 0.269 |
| Mce-18 | 82.576 |
| Natural product-likeness | -1.37 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |