| General Information | |
|---|---|
| ZINC ID | ZINC000045291430 |
| Molecular Weight (Da) | 501 |
| SMILES | CN/C(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C24Cl2N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.401 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.692 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 82.51 |
| 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 | 1.037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.81 |
| Xlogp3 | 5.72 |
| Wlogp | 5.47 |
| Mlogp | 4.5 |
| Silicos-it log p | 4.81 |
| Consensus log p | 4.86 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 0.000138 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000302 |
| Ali solubility (mol/l) | 6.03E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.19 |
| Silicos-it solubility (mg/ml) | 0.00000032 |
| Silicos-it solubility (mol/l) | 6.47E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.933 |
| Logd | 2.675 |
| Logp | 4.865 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.18E-05 |
| Ppb | 0.9898 |
| Vdss | 1.031 |
| Fu | 0.0327 |
| Cyp1a2-inh | 0.333 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.939 |
| Cl | 0.542 |
| T12 | 0.033 |
| H-ht | 0.833 |
| Dili | 0.985 |
| Roa | 0.504 |
| Fdamdd | 0.822 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.905 |
| Bcf | 1.075 |
| Igc50 | 4.865 |
| Lc50 | 5.298 |
| Lc50dm | 4.706 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.21 |
| Nr-ahr | 0.166 |
| Nr-aromatase | 0.099 |
| Nr-er | 0.73 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.183 |
| Sr-are | 0.58 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.324 |
| Vol | 470.932 |
| Dense | 1.062 |
| Flex | 0.222 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.397 |
| Synth | 3.154 |
| Fsp3 | 0.167 |
| Mce-18 | 77.143 |
| Natural product-likeness | -0.735 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |