| General Information | |
|---|---|
| ZINC ID | ZINC000049766531 |
| Molecular Weight (Da) | 558 |
| SMILES | CC[C@@H]1CCCC[C@@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C27Cl3N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 151.357 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 6.661 |
| Activity (Ki) in nM | 20.4174 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 0.933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.34 |
| Xlogp3 | 7.33 |
| Wlogp | 6.84 |
| Mlogp | 5.09 |
| Silicos-it log p | 5.44 |
| Consensus log p | 5.81 |
| Esol log s | -7.83 |
| Esol solubility (mg/ml) | 0.00000827 |
| Esol solubility (mol/l) | 1.48E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.79 |
| Ali solubility (mg/ml) | 0.0000009 |
| Ali solubility (mol/l) | 1.63E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 2.48E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.383 |
| Logd | 5.476 |
| Logp | 6.679 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 97.56% |
| Vdss | 3.083 |
| Fu | 1.61% |
| Cyp1a2-inh | 0.316 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.079 |
| Cl | 6.599 |
| T12 | 0.042 |
| H-ht | 0.192 |
| Dili | 0.986 |
| Roa | 0.151 |
| Fdamdd | 0.749 |
| Skinsen | 0.383 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.436 |
| Bcf | 2.085 |
| Igc50 | 5.128 |
| Lc50 | 6.643 |
| Lc50dm | 4.521 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.992 |
| Nr-er | 0.709 |
| Nr-er-lbd | 0.506 |
| Nr-ppar-gamma | 0.936 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.768 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.923 |
| Vol | 524.169 |
| Dense | 1.061 |
| Flex | 0.276 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.27 |
| Synth | 3.464 |
| Fsp3 | 0.333 |
| Mce-18 | 93.333 |
| Natural product-likeness | -1.3 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |