| General Information | |
|---|---|
| ZINC ID | ZINC000205096540 |
| Molecular Weight (Da) | 414 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1 |
| Molecular Formula | C23N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.766 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.705 |
| Activity (Ki) in nM | 48.978 |
| Polar Surface Area (PSA) | 109.76 |
| 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 | 0.98374038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.66 |
| Xlogp3 | 4.51 |
| Wlogp | 4.82 |
| Mlogp | 3.37 |
| Silicos-it log p | 4.16 |
| Consensus log p | 4.1 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 1.71E-03 |
| Esol solubility (mol/l) | 4.13E-06 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 1.20E-04 |
| Ali solubility (mol/l) | 2.91E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 2.92E-05 |
| Silicos-it solubility (mol/l) | 7.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.858 |
| Logd | 4.181 |
| Logp | 5.147 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.45E-05 |
| Ppb | 0.9864 |
| Vdss | 0.252 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.801 |
| Cyp1a2-sub | 0.454 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.092 |
| Cl | 4.573 |
| T12 | 0.109 |
| H-ht | 0.871 |
| Dili | 0.963 |
| Roa | 0.562 |
| Fdamdd | 0.938 |
| Skinsen | 0.807 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.87 |
| Bcf | 1.712 |
| Igc50 | 4.957 |
| Lc50 | 5.853 |
| Lc50dm | 5.273 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.056 |
| Nr-ahr | 0.469 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.427 |
| Nr-er-lbd | 0.423 |
| Nr-ppar-gamma | 0.985 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.344 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.888 |
| Vol | 414.227 |
| Dense | 0.997 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.439 |
| Fsp3 | 2.625 |
| Mce-18 | 0.261 |
| Natural product-likeness | 58.621 |
| Alarm nmr | -1.608 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |