| General Information | |
|---|---|
| ZINC ID | ZINC000042891851 |
| Molecular Weight (Da) | 542 |
| SMILES | Cc1c(C(=O)NN2C[C@H]3CCC[C@H]3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1 |
| Molecular Formula | C28Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.964 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 36 |
| LogP | 8.429 |
| Activity (Ki) in nM | 1148.154 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0.936 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.43 |
| Ilogp | 5.31 |
| Xlogp3 | 8.15 |
| Wlogp | 6.69 |
| Mlogp | 5.77 |
| Silicos-it log p | 6.98 |
| Consensus log p | 6.58 |
| Esol log s | -8.33 |
| Esol solubility (mg/ml) | 0.00000253 |
| Esol solubility (mol/l) | 4.67E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.65 |
| Ali solubility (mg/ml) | 0.00000012 |
| Ali solubility (mol/l) | 2.21E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 0.00000332 |
| Silicos-it solubility (mol/l) | 6.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.82 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.095 |
| Logd | 5.72 |
| Logp | 7.417 |
| F (20%) | 0.01 |
| F (30%) | 0.008 |
| Mdck | 4.57E-06 |
| Ppb | 1.0217 |
| Vdss | 2.705 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.899 |
| Cl | 5.274 |
| T12 | 0.006 |
| H-ht | 0.996 |
| Dili | 0.987 |
| Roa | 0.149 |
| Fdamdd | 0.62 |
| Skinsen | 0.598 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.336 |
| Bcf | 1.483 |
| Igc50 | 5.408 |
| Lc50 | 7.054 |
| Lc50dm | 6.286 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.412 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.924 |
| Nr-er-lbd | 0.462 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.969 |
| Sr-atad5 | 0.638 |
| Sr-hse | 0.862 |
| Sr-mmp | 0.99 |
| Sr-p53 | 0.989 |
| Vol | 525.406 |
| Dense | 1.028 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.362 |
| Synth | 3.9 |
| Fsp3 | 0.429 |
| Mce-18 | 103.85 |
| Natural product-likeness | -0.725 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |