| General Information | |
|---|---|
| ZINC ID | ZINC000072111174 |
| Molecular Weight (Da) | 556 |
| SMILES | CCOC(=O)c1ccc(-c2c(CC)c(C(=O)NC(C)(C)c3nnnn3C)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C26Cl2N7O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.691 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 38 |
| LogP | 6.165 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 116.82 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.71 |
| Xlogp3 | 5.2 |
| Wlogp | 4.67 |
| Mlogp | 4.33 |
| Silicos-it log p | 4.43 |
| Consensus log p | 4.67 |
| Esol log s | -6.33 |
| Esol solubility (mg/ml) | 0.000258 |
| Esol solubility (mol/l) | 0.00000046 |
| Esol class | Poorly sol |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 0.0000221 |
| Ali solubility (mol/l) | 3.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 0.00000111 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.488 |
| Logd | 4.413 |
| Logp | 4.835 |
| F (20%) | 0.897 |
| F (30%) | 0.898 |
| Mdck | - |
| Ppb | 98.78% |
| Vdss | 1.788 |
| Fu | 1.86% |
| Cyp1a2-inh | 0.173 |
| Cyp1a2-sub | 0.798 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.613 |
| Cl | 6.004 |
| T12 | 0.157 |
| H-ht | 0.432 |
| Dili | 0.978 |
| Roa | 0.337 |
| Fdamdd | 0.333 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.204 |
| Bcf | 1.068 |
| Igc50 | 4.43 |
| Lc50 | 5.792 |
| Lc50dm | 5.016 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.956 |
| Nr-er | 0.795 |
| Nr-er-lbd | 0.547 |
| Nr-ppar-gamma | 0.354 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.121 |
| Vol | 526.159 |
| Dense | 1.055 |
| Flex | 0.417 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.311 |
| Synth | 2.913 |
| Fsp3 | 0.308 |
| Mce-18 | 28 |
| Natural product-likeness | -1.519 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |