| General Information | |
|---|---|
| ZINC ID | ZINC000040980862 |
| Molecular Weight (Da) | 509 |
| SMILES | CN1CCN(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)CC1 |
| Molecular Formula | C21Br1Cl2N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.014 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.891 |
| Activity (Ki) in nM | 2570.4 |
| Polar Surface Area (PSA) | 53.4 |
| 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 | 0.96 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.93 |
| Xlogp3 | 4.82 |
| Wlogp | 3.74 |
| Mlogp | 4.17 |
| Silicos-it log p | 3.57 |
| Consensus log p | 4.05 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000384 |
| Esol solubility (mol/l) | 0.00000075 |
| Esol class | Poorly sol |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 0.00108 |
| Ali solubility (mol/l) | 0.00000212 |
| Ali class | Moderately |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000158 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.889 |
| Logd | 3.569 |
| Logp | 3.923 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.94% |
| Vdss | 1.866 |
| Fu | 4.65% |
| Cyp1a2-inh | 0.218 |
| Cyp1a2-sub | 0.779 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.908 |
| Cl | 4.127 |
| T12 | 0.026 |
| H-ht | 0.474 |
| Dili | 0.971 |
| Roa | 0.652 |
| Fdamdd | 0.38 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.824 |
| Bcf | 1.978 |
| Igc50 | 4.412 |
| Lc50 | 6.282 |
| Lc50dm | 5.868 |
| Nr-ar | 0.113 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.88 |
| Nr-aromatase | 0.873 |
| Nr-er | 0.204 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.398 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.286 |
| Sr-p53 | 0.744 |
| Vol | 427.298 |
| Dense | 1.187 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.563 |
| Synth | 2.53 |
| Fsp3 | 0.238 |
| Mce-18 | 53.077 |
| Natural product-likeness | -1.66 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |