| General Information | |
|---|---|
| ZINC ID | ZINC000084653534 |
| Molecular Weight (Da) | 445 |
| SMILES | CCNC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 |
| Molecular Formula | C22H22Cl2N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.81 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.518 |
| Activity (Ki) in nM | 0.1096 |
| Polar Surface Area (PSA) | 68.18 |
| 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 | 0.802 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.43 |
| Xlogp3 | 4.65 |
| Wlogp | 5.05 |
| Mlogp | 3.79 |
| Silicos-it log p | 4.03 |
| Consensus log p | 4.19 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00124 |
| Esol solubility (mol/l) | 0.00000279 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000692 |
| Ali solubility (mol/l) | 0.00000155 |
| Ali class | Moderately |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000426 |
| Silicos-it solubility (mol/l) | 9.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.958 |
| Logd | 4.334 |
| Logp | 4.773 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.23% |
| Vdss | 1.889 |
| Fu | 2.07% |
| Cyp1a2-inh | 0.552 |
| Cyp1a2-sub | 0.803 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.459 |
| Cl | 2.043 |
| T12 | 0.061 |
| H-ht | 0.147 |
| Dili | 0.961 |
| Roa | 0.214 |
| Fdamdd | 0.524 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.03 |
| Bcf | 1.624 |
| Igc50 | 4.67 |
| Lc50 | 6.343 |
| Lc50dm | 6.422 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.831 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.569 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.464 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.745 |
| Sr-p53 | 0.882 |
| Vol | 423.104 |
| Dense | 1.05 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.567 |
| Synth | 3.001 |
| Fsp3 | 0.273 |
| Mce-18 | 72.286 |
| Natural product-likeness | -1.337 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |