| General Information | |
|---|---|
| ZINC ID | ZINC000299821976 |
| Molecular Weight (Da) | 481 |
| SMILES | CC1CCC(NC(=O)c2cc3cc(-c4cccs4)cnc3n(CCN3CCOCC3)c2=O)CC1 |
| Molecular Formula | C26N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.263 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 3.905 |
| Activity (Ki) in nM | 32.3594 |
| Polar Surface Area (PSA) | 104.7 |
| 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 | 0.919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.63 |
| Xlogp3 | 3.34 |
| Wlogp | 3.38 |
| Mlogp | 2.7 |
| Silicos-it log p | 4.68 |
| Consensus log p | 3.75 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00782 |
| Esol solubility (mol/l) | 0.0000163 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00292 |
| Ali solubility (mol/l) | 0.00000608 |
| Ali class | Moderately |
| Silicos-it logsw | -6.63 |
| Silicos-it solubility (mg/ml) | 0.000113 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.86 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.931 |
| Logd | 3.655 |
| Logp | 4.298 |
| F (20%) | 0.715 |
| F (30%) | 0.057 |
| Mdck | - |
| Ppb | 89.16% |
| Vdss | 2.277 |
| Fu | 3.76% |
| Cyp1a2-inh | 0.23 |
| Cyp1a2-sub | 0.613 |
| Cyp2c19-inh | 0.73 |
| Cyp2c19-sub | 0.345 |
| Cl | 4.875 |
| T12 | 0.018 |
| H-ht | 0.962 |
| Dili | 0.842 |
| Roa | 0.634 |
| Fdamdd | 0.054 |
| Skinsen | 0.144 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.423 |
| Bcf | 0.949 |
| Igc50 | 3.196 |
| Lc50 | 4.874 |
| Lc50dm | 4.163 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.365 |
| Nr-aromatase | 0.389 |
| Nr-er | 0.573 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.539 |
| Sr-are | 0.635 |
| Sr-atad5 | 0.269 |
| Sr-hse | 0.234 |
| Sr-mmp | 0.252 |
| Sr-p53 | 0.692 |
| Vol | 483.245 |
| Dense | 0.994 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.581 |
| Synth | 2.691 |
| Fsp3 | 0.5 |
| Mce-18 | 65.333 |
| Natural product-likeness | -1.665 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |