| General Information | |
|---|---|
| ZINC ID | ZINC000049070315 |
| Molecular Weight (Da) | 461 |
| SMILES | Cc1ccc([C@H](c2ccc(Cl)cc2Cl)N2CCN(C(=O)NN3CCCCC3)CC2)cc1 |
| Molecular Formula | C24Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.563 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.295 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 38.82 |
| 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 | 0.906 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.32 |
| Xlogp3 | 5.25 |
| Wlogp | 3.65 |
| Mlogp | 4.67 |
| Silicos-it log p | 4.06 |
| Consensus log p | 4.39 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000583 |
| Esol solubility (mol/l) | 0.00000126 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000708 |
| Ali solubility (mol/l) | 0.00000153 |
| Ali class | Moderately |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 0.0000515 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.39 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.74 |
| Logd | 4.515 |
| Logp | 4.822 |
| F (20%) | 0.004 |
| F (30%) | 0.034 |
| Mdck | 6.93E-06 |
| Ppb | 0.9706 |
| Vdss | 1.373 |
| Fu | 0.043 |
| Cyp1a2-inh | 0.048 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.726 |
| Cyp2c19-sub | 0.941 |
| Cl | 6.024 |
| T12 | 0.051 |
| H-ht | 0.96 |
| Dili | 0.714 |
| Roa | 0.582 |
| Fdamdd | 0.425 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.907 |
| Bcf | 1.055 |
| Igc50 | 4.215 |
| Lc50 | 5.957 |
| Lc50dm | 3.585 |
| Nr-ar | 0.236 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.703 |
| Nr-aromatase | 0.023 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.541 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.591 |
| Sr-p53 | 0.866 |
| Vol | 454.178 |
| Dense | 1.013 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.687 |
| Synth | 2.869 |
| Fsp3 | 0.458 |
| Mce-18 | 77.314 |
| Natural product-likeness | -1.396 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |