| General Information | |
|---|---|
| ZINC ID | ZINC000040424750 |
| Molecular Weight (Da) | 488 |
| SMILES | C=CCN1C(c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)=NC(=O)C1(C)C |
| Molecular Formula | C24Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.948 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 7.522 |
| Activity (Ki) in nM | 2884.032 |
| 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 | 1.09762597 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.16 |
| Xlogp3 | 6.49 |
| Wlogp | 5.6 |
| Mlogp | 5.34 |
| Silicos-it log p | 6.98 |
| Consensus log p | 5.71 |
| Esol log s | -7.02 |
| Esol solubility (mg/ml) | 0.000047 |
| Esol solubility (mol/l) | 9.63E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.35 |
| Ali solubility (mg/ml) | 0.000022 |
| Ali solubility (mol/l) | 4.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.22 |
| Silicos-it solubility (mg/ml) | 0.00000029 |
| Silicos-it solubility (mol/l) | 6.07E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.812 |
| Logd | 4.712 |
| Logp | 5.89 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.13E-05 |
| Ppb | 0.9893 |
| Vdss | 0.68 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.79 |
| Cl | 4.109 |
| T12 | 0.061 |
| H-ht | 0.104 |
| Dili | 0.942 |
| Roa | 0.385 |
| Fdamdd | 0.65 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.311 |
| Bcf | 3.892 |
| Igc50 | 4.984 |
| Lc50 | 6.935 |
| Lc50dm | 5.891 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.712 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.877 |
| Vol | 458.844 |
| Dense | 1.059 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.393 |
| Synth | 2.977 |
| Fsp3 | 0.208 |
| Mce-18 | 55.862 |
| Natural product-likeness | -0.941 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |