| General Information | |
|---|---|
| ZINC ID | ZINC000040429738 |
| Molecular Weight (Da) | 504 |
| SMILES | CCCCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C |
| Molecular Formula | C25Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.659 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 8.234 |
| Activity (Ki) in nM | 4786.301 |
| Polar Surface Area (PSA) | 50.49 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93477267 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.33 |
| Xlogp3 | 7.1 |
| Wlogp | 6.21 |
| Mlogp | 5.61 |
| Silicos-it log p | 7.38 |
| Consensus log p | 6.13 |
| Esol log s | -7.42 |
| Esol solubility (mg/ml) | 0.0000191 |
| Esol solubility (mol/l) | 3.78E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.98 |
| Ali solubility (mg/ml) | 0.00000529 |
| Ali solubility (mol/l) | 1.05E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.95 |
| Silicos-it solubility (mg/ml) | 5.65E-08 |
| Silicos-it solubility (mol/l) | 1.12E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.099 |
| Logd | 5.212 |
| Logp | 6.499 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 7.04E-06 |
| Ppb | 0.9792 |
| Vdss | 0.72 |
| Fu | 0.0263 |
| Cyp1a2-inh | 0.129 |
| Cyp1a2-sub | 0.914 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.836 |
| Cl | 4.103 |
| T12 | 0.049 |
| H-ht | 0.257 |
| Dili | 0.957 |
| Roa | 0.498 |
| Fdamdd | 0.529 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.243 |
| Bcf | 3.475 |
| Igc50 | 5.176 |
| Lc50 | 6.825 |
| Lc50dm | 5.968 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.666 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.725 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.87 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.88 |
| Sr-p53 | 0.872 |
| Vol | 478.776 |
| Dense | 1.049 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.365 |
| Synth | 2.886 |
| Fsp3 | 0.32 |
| Mce-18 | 55.636 |
| Natural product-likeness | -0.936 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |