| General Information | |
|---|---|
| ZINC ID | ZINC000045337327 |
| Molecular Weight (Da) | 485 |
| SMILES | COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(C)C |
| Molecular Formula | C24Cl2N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.375 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 5.446 |
| Activity (Ki) in nM | 7.2444 |
| Polar Surface Area (PSA) | 97.01 |
| 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 | 1.002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.22 |
| Xlogp3 | 5.36 |
| Wlogp | 4.84 |
| Mlogp | 3.26 |
| Silicos-it log p | 5.05 |
| Consensus log p | 4.55 |
| Esol log s | -6.01 |
| Esol solubility (mg/ml) | 0.000471 |
| Esol solubility (mol/l) | 0.00000097 |
| Esol class | Poorly sol |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.0000343 |
| Ali solubility (mol/l) | 7.07E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.00000541 |
| Silicos-it solubility (mol/l) | 1.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.907 |
| Logd | 4.015 |
| Logp | 4.534 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 94.58% |
| Vdss | 1.581 |
| Fu | 6.23% |
| Cyp1a2-inh | 0.316 |
| Cyp1a2-sub | 0.453 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.093 |
| Cl | 4.425 |
| T12 | 0.079 |
| H-ht | 0.564 |
| Dili | 0.981 |
| Roa | 0.816 |
| Fdamdd | 0.562 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.907 |
| Bcf | 1.309 |
| Igc50 | 4.411 |
| Lc50 | 6.206 |
| Lc50dm | 5.679 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.661 |
| Nr-er-lbd | 0.595 |
| Nr-ppar-gamma | 0.614 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.503 |
| Sr-hse | 0.635 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.966 |
| Vol | 467.133 |
| Dense | 1.036 |
| Flex | 0.45 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.483 |
| Synth | 2.982 |
| Fsp3 | 0.25 |
| Mce-18 | 42 |
| Natural product-likeness | -1.221 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |