| General Information | |
|---|---|
| ZINC ID | ZINC000045373946 |
| Molecular Weight (Da) | 517 |
| SMILES | CS(=O)(=O)C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1 |
| Molecular Formula | C24Cl2N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.427 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 4.188 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 104.44 |
| 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 | 1.083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.01 |
| Xlogp3 | 4.19 |
| Wlogp | 5.26 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.94 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 0.00113 |
| Esol solubility (mol/l) | 0.00000218 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 0.000418 |
| Ali solubility (mol/l) | 0.0000008 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000977 |
| Silicos-it solubility (mol/l) | 1.89E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.221 |
| Logd | 2.917 |
| Logp | 2.818 |
| F (20%) | 0.002 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 91.09% |
| Vdss | 1.314 |
| Fu | 14.05% |
| Cyp1a2-inh | 0.466 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.603 |
| Cyp2c19-sub | 0.066 |
| Cl | 1.224 |
| T12 | 0.063 |
| H-ht | 0.966 |
| Dili | 0.982 |
| Roa | 0.881 |
| Fdamdd | 0.828 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.047 |
| Bcf | 0.934 |
| Igc50 | 3.184 |
| Lc50 | 4.295 |
| Lc50dm | 5.174 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.103 |
| Nr-ahr | 0.571 |
| Nr-aromatase | 0.052 |
| Nr-er | 0.04 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.136 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.094 |
| Sr-mmp | 0.073 |
| Sr-p53 | 0.808 |
| Vol | 479.722 |
| Dense | 1.076 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.495 |
| Synth | 2.737 |
| Fsp3 | 0.292 |
| Mce-18 | 60.387 |
| Natural product-likeness | -1.407 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |