| General Information | |
|---|---|
| ZINC ID | ZINC000072110316 |
| Molecular Weight (Da) | 498 |
| SMILES | Cc1ncsc1C(=O)NC1(C(=O)N[C@H](C)c2ccc(-n3nc(Cl)c4ccccc43)cc2F)CC1 |
| Molecular Formula | C24Cl1F1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.364 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 3.777 |
| Activity (Ki) in nM | 8.1283 |
| Polar Surface Area (PSA) | 117.15 |
| 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 | 1.023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.9 |
| Xlogp3 | 4.92 |
| Wlogp | 4.76 |
| Mlogp | 3.22 |
| Silicos-it log p | 5.46 |
| Consensus log p | 4.45 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000579 |
| Esol solubility (mol/l) | 0.00000116 |
| Esol class | Moderately |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000381 |
| Ali solubility (mol/l) | 7.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 0.00000209 |
| Silicos-it solubility (mol/l) | 4.19E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.214 |
| Logd | 3.594 |
| Logp | 4.108 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.21% |
| Vdss | 1.498 |
| Fu | 1.94% |
| Cyp1a2-inh | 0.353 |
| Cyp1a2-sub | 0.704 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.418 |
| Cl | 1.75 |
| T12 | 0.033 |
| H-ht | 0.957 |
| Dili | 0.977 |
| Roa | 0.345 |
| Fdamdd | 0.95 |
| Skinsen | 0.119 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.882 |
| Bcf | 0.687 |
| Igc50 | 3.203 |
| Lc50 | 4.87 |
| Lc50dm | 5.383 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.593 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.622 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.785 |
| Sr-hse | 0.468 |
| Sr-mmp | 0.762 |
| Sr-p53 | 0.97 |
| Vol | 464.229 |
| Dense | 1.071 |
| Flex | 0.308 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.403 |
| Synth | 3.327 |
| Fsp3 | 0.25 |
| Mce-18 | 96 |
| Natural product-likeness | -1.799 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |