| General Information | |
|---|---|
| ZINC ID | ZINC000040977443 |
| Molecular Weight (Da) | 488 |
| SMILES | Cc1c(C2=NC(=O)C(C)(C)N2C2CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.996 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 7.395 |
| Activity (Ki) in nM | 1949.845 |
| 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 | 0.86157894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.4 |
| Xlogp3 | 6.4 |
| Wlogp | 5.51 |
| Mlogp | 5.01 |
| Silicos-it log p | 6.63 |
| Consensus log p | 5.59 |
| Esol log s | -7.03 |
| Esol solubility (mg/ml) | 0.000046 |
| Esol solubility (mol/l) | 9.43E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.25 |
| Ali solubility (mg/ml) | 0.0000273 |
| Ali solubility (mol/l) | 5.59E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.97 |
| Silicos-it solubility (mg/ml) | 0.00000052 |
| Silicos-it solubility (mol/l) | 1.08E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.104 |
| Logd | 4.837 |
| Logp | 5.896 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 9.51E-06 |
| Ppb | 0.9821 |
| Vdss | 0.799 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.9 |
| Cl | 2.895 |
| T12 | 0.041 |
| H-ht | 0.872 |
| Dili | 0.958 |
| Roa | 0.89 |
| Fdamdd | 0.713 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.231 |
| Bcf | 3.871 |
| Igc50 | 5.058 |
| Lc50 | 6.645 |
| Lc50dm | 5.892 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.744 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.811 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.901 |
| Vol | 452.924 |
| Dense | 1.073 |
| Flex | 0.154 |
| 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 | 0.431 |
| Synth | 2.907 |
| Fsp3 | 0.292 |
| Mce-18 | 70 |
| Natural product-likeness | -0.87 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |