| General Information | |
|---|---|
| ZINC ID | ZINC000072112519 |
| Molecular Weight (Da) | 505 |
| SMILES | Cc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.619 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 6.169 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 90.52 |
| 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 | 0.93265098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.22 |
| Xlogp3 | 5.18 |
| Wlogp | 4.89 |
| Mlogp | 4.53 |
| Silicos-it log p | 4.24 |
| Consensus log p | 4.61 |
| Esol log s | -6.33 |
| Esol solubility (mg/ml) | 0.000236 |
| Esol solubility (mol/l) | 0.00000046 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.0000751 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.00000163 |
| Silicos-it solubility (mol/l) | 3.23E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.665 |
| Logd | 4.339 |
| Logp | 4.697 |
| F (20%) | 0.003 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 98.81% |
| Vdss | 1.137 |
| Fu | 1.94% |
| Cyp1a2-inh | 0.263 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.85 |
| Cl | 5.145 |
| T12 | 0.164 |
| H-ht | 0.335 |
| Dili | 0.975 |
| Roa | 0.614 |
| Fdamdd | 0.746 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.412 |
| Bcf | 1.889 |
| Igc50 | 4.421 |
| Lc50 | 5.891 |
| Lc50dm | 5.265 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.063 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.665 |
| Nr-er-lbd | 0.073 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.867 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.058 |
| Vol | 457.242 |
| Dense | 1.1 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.413 |
| Synth | 2.796 |
| Fsp3 | 0.227 |
| Mce-18 | 27 |
| Natural product-likeness | -1.7 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |