| General Information | |
|---|---|
| ZINC ID | ZINC000033941592 |
| Molecular Weight (Da) | 406 |
| SMILES | CC(C)NC(=O)[C@@H](C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 |
| Molecular Formula | C22N5O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.221 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.642 |
| Activity (Ki) in nM | 2290.87 |
| Polar Surface Area (PSA) | 98 |
| 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 | 1.192 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.79 |
| Xlogp3 | 4.02 |
| Wlogp | 4.03 |
| Mlogp | 3.22 |
| Silicos-it log p | 3.65 |
| Consensus log p | 3.74 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 0.00499 |
| Esol solubility (mol/l) | 0.0000123 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 0.000672 |
| Ali solubility (mol/l) | 0.00000166 |
| Ali class | Moderately |
| Silicos-it logsw | -7.22 |
| Silicos-it solubility (mg/ml) | 0.0000242 |
| Silicos-it solubility (mol/l) | 5.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.489 |
| Logd | 4.084 |
| Logp | 4.383 |
| F (20%) | 0.022 |
| F (30%) | 0.106 |
| Mdck | - |
| Ppb | 98.39% |
| Vdss | 0.689 |
| Fu | 1.48% |
| Cyp1a2-inh | 0.866 |
| Cyp1a2-sub | 0.366 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.235 |
| Cl | 5.376 |
| T12 | 0.067 |
| H-ht | 0.849 |
| Dili | 0.929 |
| Roa | 0.011 |
| Fdamdd | 0.281 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.827 |
| Bcf | 1.577 |
| Igc50 | 3.405 |
| Lc50 | 4.356 |
| Lc50dm | 4.681 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.69 |
| Nr-aromatase | 0.681 |
| Nr-er | 0.096 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.898 |
| Sr-are | 0.872 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.394 |
| Sr-p53 | 0.017 |
| Vol | 410.761 |
| Dense | 0.986 |
| Flex | 0.318 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.49 |
| Synth | 2.739 |
| Fsp3 | 0.273 |
| Mce-18 | 44 |
| Natural product-likeness | -1.74 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |