| General Information | |
|---|---|
| ZINC ID | ZINC000205091749 |
| Molecular Weight (Da) | 408 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 |
| Molecular Formula | C24N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.108 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.835 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 92.69 |
| 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 | 1.108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.78 |
| Xlogp3 | 4.69 |
| Wlogp | 5.04 |
| Mlogp | 3.85 |
| Silicos-it log p | 4.75 |
| Consensus log p | 4.42 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.00101 |
| Esol solubility (mol/l) | 0.00000247 |
| Esol class | Moderately |
| Ali log s | -6.36 |
| Ali solubility (mg/ml) | 0.000176 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.97 |
| Silicos-it solubility (mg/ml) | 0.00000043 |
| Silicos-it solubility (mol/l) | 1.07E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.652 |
| Logd | 4.417 |
| Logp | 5.272 |
| F (20%) | 0.715 |
| F (30%) | 0.004 |
| Mdck | 3.02E-05 |
| Ppb | 1.0008 |
| Vdss | 0.568 |
| Fu | 0.0143 |
| Cyp1a2-inh | 0.925 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.057 |
| Cl | 7.64 |
| T12 | 0.042 |
| H-ht | 0.911 |
| Dili | 0.964 |
| Roa | 0.022 |
| Fdamdd | 0.844 |
| Skinsen | 0.908 |
| Ec | 0.003 |
| Ei | 0.219 |
| Respiratory | 0.656 |
| Bcf | 1.868 |
| Igc50 | 4.914 |
| Lc50 | 6.345 |
| Lc50dm | 5.666 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.123 |
| Nr-ahr | 0.463 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.338 |
| Nr-ppar-gamma | 0.988 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.294 |
| Sr-mmp | 0.877 |
| Sr-p53 | 0.853 |
| Vol | 417.46 |
| Dense | 0.975 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.375 |
| Synth | 2.314 |
| Fsp3 | 0.083 |
| Mce-18 | 24 |
| Natural product-likeness | -1.789 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |