| General Information | |
|---|---|
| ZINC ID | ZINC000040409972 |
| Molecular Weight (Da) | 492 |
| SMILES | Cc1c(C(=O)NCNC(=O)C2CCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.424 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.037 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 1.04134523 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.18 |
| Xlogp3 | 5.82 |
| Wlogp | 5.41 |
| Mlogp | 4.4 |
| Silicos-it log p | 5.27 |
| Consensus log p | 5.02 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000187 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.000032 |
| Ali solubility (mol/l) | 0.00000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.79 |
| Silicos-it solubility (mg/ml) | 0.00000079 |
| Silicos-it solubility (mol/l) | 1.61E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.522 |
| Logd | 4.308 |
| Logp | 5.149 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.00% |
| Vdss | 1.269 |
| Fu | 2.28% |
| Cyp1a2-inh | 0.225 |
| Cyp1a2-sub | 0.397 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.759 |
| Cl | 7.502 |
| T12 | 0.067 |
| H-ht | 0.337 |
| Dili | 0.839 |
| Roa | 0.606 |
| Fdamdd | 0.654 |
| Skinsen | 0.488 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.104 |
| Bcf | 1.833 |
| Igc50 | 4.903 |
| Lc50 | 5.565 |
| Lc50dm | 5.628 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.756 |
| Nr-aromatase | 0.237 |
| Nr-er | 0.387 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.546 |
| Sr-p53 | 0.719 |
| Vol | 452.974 |
| Dense | 1.082 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.453 |
| Synth | 2.491 |
| Fsp3 | 0.261 |
| Mce-18 | 54.621 |
| Natural product-likeness | -1.325 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |