| General Information | |
|---|---|
| ZINC ID | ZINC000045337076 |
| Molecular Weight (Da) | 487 |
| SMILES | N#CCc1c(C(=O)N[C@H]2CCc3ccccc32)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.225 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 6.555 |
| Activity (Ki) in nM | 0.4074 |
| 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 | 1.101 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.17 |
| Xlogp3 | 5.99 |
| Wlogp | 6.01 |
| Mlogp | 4.52 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.35 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.0000887 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.25 |
| Ali solubility (mg/ml) | 0.0000273 |
| Ali solubility (mol/l) | 0.00000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.12 |
| Silicos-it solubility (mg/ml) | 3.71E-08 |
| Silicos-it solubility (mol/l) | 7.60E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.196 |
| Logd | 4.765 |
| Logp | 5.788 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.87% |
| Vdss | 1.558 |
| Fu | 0.91% |
| Cyp1a2-inh | 0.371 |
| Cyp1a2-sub | 0.173 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.225 |
| T12 | 0.053 |
| H-ht | 0.582 |
| Dili | 0.976 |
| Roa | 0.948 |
| Fdamdd | 0.977 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.863 |
| Bcf | 2.137 |
| Igc50 | 5.077 |
| Lc50 | 7.052 |
| Lc50dm | 5.877 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.854 |
| Nr-ahr | 0.839 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.817 |
| Nr-er-lbd | 0.7 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.928 |
| Sr-atad5 | 0.741 |
| Sr-hse | 0.846 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.978 |
| Vol | 479.055 |
| Dense | 1.015 |
| Flex | 0.207 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.358 |
| Synth | 2.973 |
| Fsp3 | 0.148 |
| Mce-18 | 86.226 |
| Natural product-likeness | -1.234 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |