| General Information | |
|---|---|
| ZINC ID | ZINC000045320400 |
| Molecular Weight (Da) | 411 |
| SMILES | Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.786 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.36 |
| Activity (Ki) in nM | 5.2481 |
| Polar Surface Area (PSA) | 35.64 |
| 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 | 1.095 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.05 |
| Xlogp3 | 5.66 |
| Wlogp | 6.6 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.33 |
| Consensus log p | 5.18 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000219 |
| Esol solubility (mol/l) | 0.00000053 |
| Esol class | Poorly sol |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000276 |
| Ali solubility (mol/l) | 0.00000067 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.33 |
| Silicos-it solubility (mg/ml) | 0.00000193 |
| Silicos-it solubility (mol/l) | 4.70E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.471 |
| Logd | 5.009 |
| Logp | 5.787 |
| F (20%) | 0.004 |
| F (30%) | 0.024 |
| Mdck | - |
| Ppb | 97.53% |
| Vdss | 2.625 |
| Fu | 2.86% |
| Cyp1a2-inh | 0.462 |
| Cyp1a2-sub | 0.742 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.166 |
| Cl | 8.672 |
| T12 | 0.061 |
| H-ht | 0.129 |
| Dili | 0.982 |
| Roa | 0.144 |
| Fdamdd | 0.295 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.162 |
| Bcf | 3.581 |
| Igc50 | 4.829 |
| Lc50 | 6.369 |
| Lc50dm | 5.416 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.88 |
| Nr-er-lbd | 0.444 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.439 |
| Sr-hse | 0.471 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.909 |
| Vol | 402.887 |
| Dense | 1.018 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.379 |
| Synth | 2.551 |
| Fsp3 | 0.182 |
| Mce-18 | 23 |
| Natural product-likeness | -1.288 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |