| General Information | |
|---|---|
| ZINC ID | ZINC000299829379 |
| Molecular Weight (Da) | 433 |
| SMILES | Cc1csc2c1-c1c(c(C(=O)NN3CCCC3)nn1-c1ccc(Cl)cc1Cl)C2 |
| Molecular Formula | C20Cl2N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.099 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 5.01 |
| Activity (Ki) in nM | 812.831 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.7774986 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.97 |
| Xlogp3 | 5.22 |
| Wlogp | 4.48 |
| Mlogp | 4.22 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.63 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 0.00046 |
| Esol solubility (mol/l) | 0.00000106 |
| Esol class | Moderately |
| Ali log s | -6.61 |
| Ali solubility (mg/ml) | 0.000105 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000495 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.535 |
| Logd | 4.477 |
| Logp | 4.423 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.30E-05 |
| Ppb | 0.9932 |
| Vdss | 1.528 |
| Fu | 0.0153 |
| Cyp1a2-inh | 0.157 |
| Cyp1a2-sub | 0.812 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.896 |
| Cl | 8.249 |
| T12 | 0.044 |
| H-ht | 0.959 |
| Dili | 0.963 |
| Roa | 0.512 |
| Fdamdd | 0.45 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.931 |
| Bcf | 1.727 |
| Igc50 | 4.506 |
| Lc50 | 6.547 |
| Lc50dm | 5.184 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.785 |
| Nr-er-lbd | 0.514 |
| Nr-ppar-gamma | 0.716 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.195 |
| Sr-hse | 0.696 |
| Sr-mmp | 0.938 |
| Sr-p53 | 0.955 |
| Vol | 392.311 |
| Dense | 1.101 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.502 |
| Synth | 2.979 |
| Fsp3 | 0.3 |
| Mce-18 | 64.385 |
| Natural product-likeness | -1.659 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |