| General Information | |
|---|---|
| ZINC ID | ZINC000040979479 |
| Molecular Weight (Da) | 506 |
| SMILES | Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C22Br1Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.603 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.99 |
| Activity (Ki) in nM | 47.863 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.9 |
| Xlogp3 | 5.91 |
| Wlogp | 5.15 |
| Mlogp | 4.71 |
| Silicos-it log p | 6.23 |
| Consensus log p | 5.18 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000604 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -6.74 |
| Ali solubility (mg/ml) | 0.0000912 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.97 |
| Silicos-it solubility (mg/ml) | 0.00000054 |
| Silicos-it solubility (mol/l) | 1.07E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| 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 | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.755 |
| Logd | 4.51 |
| Logp | 5.534 |
| F (20%) | 0.003 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 96.29% |
| Vdss | 0.797 |
| Fu | 3.39% |
| Cyp1a2-inh | 0.227 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.934 |
| Cl | 2.507 |
| T12 | 0.063 |
| H-ht | 0.187 |
| Dili | 0.95 |
| Roa | 0.567 |
| Fdamdd | 0.832 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.293 |
| Bcf | 3.819 |
| Igc50 | 5.024 |
| Lc50 | 6.92 |
| Lc50dm | 6.183 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.768 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.85 |
| Nr-er-lbd | 0.113 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.827 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.915 |
| Vol | 430.961 |
| Dense | 1.17 |
| Flex | 0.13 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.444 |
| Synth | 2.84 |
| Fsp3 | 0.227 |
| Mce-18 | 56 |
| Natural product-likeness | -0.994 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |