| General Information | |
|---|---|
| ZINC ID | ZINC000072124820 |
| Molecular Weight (Da) | 435 |
| SMILES | CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@H](C)C4)n3)cc2)C1=O |
| Molecular Formula | C26N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.985 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 4.873 |
| Activity (Ki) in nM | 12.589 |
| Polar Surface Area (PSA) | 56.75 |
| 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 | 0.83289176 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.28 |
| Xlogp3 | 3.89 |
| Wlogp | 2.95 |
| Mlogp | 2.43 |
| Silicos-it log p | 4.03 |
| Consensus log p | 3.52 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 6.88E-03 |
| Esol solubility (mol/l) | 1.58E-05 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 7.22E-03 |
| Ali solubility (mol/l) | 1.66E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.63 |
| Silicos-it solubility (mg/ml) | 1.02E-04 |
| Silicos-it solubility (mol/l) | 2.34E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.19 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.778 |
| Logd | 4.329 |
| Logp | 4.638 |
| F (20%) | 0.033 |
| F (30%) | 0.012 |
| Mdck | 1.54E-05 |
| Ppb | 0.896 |
| Vdss | 1.533 |
| Fu | 0.0743 |
| Cyp1a2-inh | 0.264 |
| Cyp1a2-sub | 0.554 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.063 |
| Cl | 8.205 |
| T12 | 0.56 |
| H-ht | 0.909 |
| Dili | 0.785 |
| Roa | 0.058 |
| Fdamdd | 0.895 |
| Skinsen | 0.41 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.621 |
| Bcf | 1.218 |
| Igc50 | 4.587 |
| Lc50 | 5.4 |
| Lc50dm | 4.952 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.099 |
| Nr-aromatase | 0.056 |
| Nr-er | 0.156 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.784 |
| Sr-mmp | 0.381 |
| Sr-p53 | 0.032 |
| Vol | 464.502 |
| Dense | 0.935 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.6 |
| Fsp3 | 3.035 |
| Mce-18 | 0.462 |
| Natural product-likeness | 75.053 |
| Alarm nmr | -1.267 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |