| General Information | |
|---|---|
| ZINC ID | ZINC000028523262 |
| Molecular Weight (Da) | 448 |
| SMILES | CCN(CC)S(=O)(=O)/N=C(NC)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C21Cl1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.757 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 3.419 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 85.75 |
| 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 | 0.873 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.77 |
| Xlogp3 | 3.82 |
| Wlogp | 3.62 |
| Mlogp | 3.76 |
| Silicos-it log p | 2.85 |
| Consensus log p | 3.56 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 0.00723 |
| Esol solubility (mol/l) | 0.0000161 |
| Esol class | Moderately |
| Ali log s | -5.32 |
| Ali solubility (mg/ml) | 0.00216 |
| Ali solubility (mol/l) | 0.00000483 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000788 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.32 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.586 |
| Logd | 3.398 |
| Logp | 3.477 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 92.72% |
| Vdss | 0.703 |
| Fu | 4.09% |
| Cyp1a2-inh | 0.621 |
| Cyp1a2-sub | 0.76 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.746 |
| Cl | 8.103 |
| T12 | 0.151 |
| H-ht | 0.947 |
| Dili | 0.994 |
| Roa | 0.119 |
| Fdamdd | 0.399 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.455 |
| Bcf | 1.515 |
| Igc50 | 4.859 |
| Lc50 | 6.664 |
| Lc50dm | 5.37 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.841 |
| Nr-aromatase | 0.991 |
| Nr-er | 0.729 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.709 |
| Sr-are | 0.225 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.906 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.897 |
| Vol | 431.295 |
| Dense | 1.037 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.544 |
| Synth | 3.384 |
| Fsp3 | 0.333 |
| Mce-18 | 62.857 |
| Natural product-likeness | -0.979 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |