| General Information | |
|---|---|
| ZINC ID | ZINC000049775134 |
| Molecular Weight (Da) | 528 |
| SMILES | CN/C(=NS(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C23Cl1F3N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.808 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 4.246 |
| Activity (Ki) in nM | 0.3981 |
| 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 | 0.755 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.96 |
| Xlogp3 | 4.94 |
| Wlogp | 5.44 |
| Mlogp | 4.09 |
| Silicos-it log p | 3.59 |
| Consensus log p | 4.4 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000507 |
| Esol solubility (mol/l) | 0.00000096 |
| Esol class | Poorly sol |
| Ali log s | -6.48 |
| Ali solubility (mg/ml) | 0.000176 |
| Ali solubility (mol/l) | 0.00000033 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 0.0000395 |
| Silicos-it solubility (mol/l) | 7.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 5.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.318 |
| Logd | 3.813 |
| Logp | 4.566 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.01% |
| Vdss | 1.939 |
| Fu | 6.04% |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.937 |
| Cl | 6.738 |
| T12 | 0.008 |
| H-ht | 0.977 |
| Dili | 0.993 |
| Roa | 0.495 |
| Fdamdd | 0.912 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.004 |
| Respiratory | 0.781 |
| Bcf | 1.642 |
| Igc50 | 4.807 |
| Lc50 | 5.515 |
| Lc50dm | 5.213 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.684 |
| Nr-aromatase | 0.965 |
| Nr-er | 0.605 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.867 |
| Sr-are | 0.359 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.725 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.856 |
| Vol | 475.534 |
| Dense | 1.109 |
| Flex | 0.269 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.477 |
| Synth | 3.427 |
| Fsp3 | 0.391 |
| Mce-18 | 92.812 |
| Natural product-likeness | -1.032 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |