| General Information | |
|---|---|
| ZINC ID | ZINC000072110323 |
| Molecular Weight (Da) | 593 |
| SMILES | CCCS(=O)(=O)Oc1ccc(-c2c(C)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C25Cl2N7O4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.192 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 39 |
| LogP | 5.935 |
| Activity (Ki) in nM | 1.0965 |
| Polar Surface Area (PSA) | 142.27 |
| 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 | 0.925 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.36 |
| Xlogp3 | 4.98 |
| Wlogp | 5.43 |
| Mlogp | 4.11 |
| Silicos-it log p | 3.34 |
| Consensus log p | 4.45 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 0.000231 |
| Esol solubility (mol/l) | 0.00000039 |
| Esol class | Poorly sol |
| Ali log s | -7.71 |
| Ali solubility (mg/ml) | 0.0000116 |
| Ali solubility (mol/l) | 1.97E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.00000139 |
| Silicos-it solubility (mol/l) | 2.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.475 |
| Logd | 3.604 |
| Logp | 4.109 |
| F (20%) | 0.052 |
| F (30%) | 0.038 |
| Mdck | - |
| Ppb | 98.42% |
| Vdss | 1.059 |
| Fu | 1.33% |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.828 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.904 |
| Cl | 4.263 |
| T12 | 0.094 |
| H-ht | 0.924 |
| Dili | 0.982 |
| Roa | 0.658 |
| Fdamdd | 0.707 |
| Skinsen | 0.098 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.222 |
| Bcf | 1.196 |
| Igc50 | 4.264 |
| Lc50 | 5.842 |
| Lc50dm | 5.375 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.842 |
| Nr-er-lbd | 0.196 |
| Nr-ppar-gamma | 0.424 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.845 |
| Sr-p53 | 0.033 |
| Vol | 538.799 |
| Dense | 1.097 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.282 |
| Synth | 3.094 |
| Fsp3 | 0.32 |
| Mce-18 | 30 |
| Natural product-likeness | -1.633 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |