| General Information | |
|---|---|
| ZINC ID | ZINC000045337098 |
| Molecular Weight (Da) | 441 |
| SMILES | CCC(CC)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N |
| Molecular Formula | C23Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.246 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 6.186 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 70.71 |
| 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 | 0.91 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.47 |
| Xlogp3 | 5.93 |
| Wlogp | 5.83 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.71 |
| Consensus log p | 4.97 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000276 |
| Esol solubility (mol/l) | 0.00000062 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.0000285 |
| Ali solubility (mol/l) | 6.46E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.68 |
| Silicos-it solubility (mg/ml) | 0.00000091 |
| Silicos-it solubility (mol/l) | 2.07E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.526 |
| Logd | 4.834 |
| Logp | 5.307 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.62% |
| Vdss | 1.549 |
| Fu | 1.75% |
| Cyp1a2-inh | 0.399 |
| Cyp1a2-sub | 0.314 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.105 |
| Cl | 4.064 |
| T12 | 0.059 |
| H-ht | 0.267 |
| Dili | 0.964 |
| Roa | 0.908 |
| Fdamdd | 0.846 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.857 |
| Bcf | 1.625 |
| Igc50 | 4.428 |
| Lc50 | 6.046 |
| Lc50dm | 5.678 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.076 |
| Nr-ahr | 0.526 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.724 |
| Nr-er-lbd | 0.213 |
| Nr-ppar-gamma | 0.836 |
| Sr-are | 0.736 |
| Sr-atad5 | 0.066 |
| Sr-hse | 0.698 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.963 |
| Vol | 434.893 |
| Dense | 1.012 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.502 |
| Synth | 2.529 |
| Fsp3 | 0.261 |
| Mce-18 | 19 |
| Natural product-likeness | -1.372 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |