| General Information | |
|---|---|
| ZINC ID | ZINC000072126932 |
| Molecular Weight (Da) | 584 |
| SMILES | Cc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C26Cl3N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.439 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 6.454 |
| Activity (Ki) in nM | 10.9648 |
| Polar Surface Area (PSA) | 101.47 |
| 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 | 0.682 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.35 |
| Xlogp3 | 6.23 |
| Wlogp | 6.97 |
| Mlogp | 4.12 |
| Silicos-it log p | 5.17 |
| Consensus log p | 5.37 |
| Esol log s | -7.13 |
| Esol solubility (mg/ml) | 0.0000431 |
| Esol solubility (mol/l) | 7.39E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.15 |
| Ali solubility (mg/ml) | 0.00000416 |
| Ali solubility (mol/l) | 7.13E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.78 |
| Silicos-it solubility (mg/ml) | 9.74E-08 |
| Silicos-it solubility (mol/l) | 1.67E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.106 |
| Logd | 4.571 |
| Logp | 6.272 |
| F (20%) | 0.001 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 99.03% |
| Vdss | 0.752 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.161 |
| Cyp1a2-sub | 0.51 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.161 |
| Cl | 3.889 |
| T12 | 0.017 |
| H-ht | 0.882 |
| Dili | 0.947 |
| Roa | 0.725 |
| Fdamdd | 0.787 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.038 |
| Bcf | 3.389 |
| Igc50 | 5.28 |
| Lc50 | 5.81 |
| Lc50dm | 6.032 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.81 |
| Nr-aromatase | 0.782 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.338 |
| Sr-mmp | 0.812 |
| Sr-p53 | 0.857 |
| Vol | 534.798 |
| Dense | 1.088 |
| Flex | 0.346 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.346 |
| Synth | 2.638 |
| Fsp3 | 0.385 |
| Mce-18 | 63 |
| Natural product-likeness | -1.395 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |