| General Information | |
|---|---|
| ZINC ID | ZINC000045352670 |
| Molecular Weight (Da) | 503 |
| SMILES | N#CCc1c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl2N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.586 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.588 |
| Activity (Ki) in nM | 1.6982 |
| Polar Surface Area (PSA) | 90.94 |
| 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 | 1.061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.16 |
| Xlogp3 | 5.02 |
| Wlogp | 4.98 |
| Mlogp | 3.7 |
| Silicos-it log p | 5.17 |
| Consensus log p | 4.61 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000308 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.000108 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.3 |
| Silicos-it solubility (mg/ml) | 0.00000025 |
| Silicos-it solubility (mol/l) | 5.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.722 |
| Logd | 4.183 |
| Logp | 4.94 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.78% |
| Vdss | 1.196 |
| Fu | 0.90% |
| Cyp1a2-inh | 0.316 |
| Cyp1a2-sub | 0.085 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.38 |
| T12 | 0.05 |
| H-ht | 0.184 |
| Dili | 0.982 |
| Roa | 0.84 |
| Fdamdd | 0.909 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.858 |
| Bcf | 1.523 |
| Igc50 | 4.979 |
| Lc50 | 7.085 |
| Lc50dm | 5.754 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.495 |
| Nr-ahr | 0.763 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.715 |
| Nr-er-lbd | 0.351 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.334 |
| Sr-hse | 0.49 |
| Sr-mmp | 0.921 |
| Sr-p53 | 0.965 |
| Vol | 487.845 |
| Dense | 1.029 |
| Flex | 0.207 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.387 |
| Synth | 3.353 |
| Fsp3 | 0.148 |
| Mce-18 | 89.419 |
| Natural product-likeness | -0.924 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |