| General Information | |
|---|---|
| ZINC ID | ZINC000028526477 |
| Molecular Weight (Da) | 510 |
| SMILES | CN/C(=N/S(=O)(=O)N1CCS(=O)(=O)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C21Cl1N5O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.358 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 2.138 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 128.27 |
| 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 | 0.718 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.74 |
| Xlogp3 | 2.23 |
| Wlogp | 2.71 |
| Mlogp | 2.45 |
| Silicos-it log p | 1.59 |
| Consensus log p | 2.35 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 0.0268 |
| Esol solubility (mol/l) | 0.0000525 |
| Esol class | Moderately |
| Ali log s | -4.56 |
| Ali solubility (mg/ml) | 0.0141 |
| Ali solubility (mol/l) | 0.0000276 |
| Ali class | Moderately |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 0.000371 |
| Silicos-it solubility (mol/l) | 0.00000072 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.83 |
| 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 | 1 |
| Synthetic accessibility | 4.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.46 |
| Logd | 1.761 |
| Logp | 2.227 |
| F (20%) | 0.003 |
| F (30%) | 0.058 |
| Mdck | - |
| Ppb | 93.11% |
| Vdss | 1.117 |
| Fu | 9.61% |
| Cyp1a2-inh | 0.048 |
| Cyp1a2-sub | 0.593 |
| Cyp2c19-inh | 0.14 |
| Cyp2c19-sub | 0.894 |
| Cl | 6.847 |
| T12 | 0.08 |
| H-ht | 0.925 |
| Dili | 0.996 |
| Roa | 0.031 |
| Fdamdd | 0.628 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.701 |
| Bcf | 0.421 |
| Igc50 | 4.248 |
| Lc50 | 4.66 |
| Lc50dm | 4.689 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.565 |
| Nr-er-lbd | 0.557 |
| Nr-ppar-gamma | 0.973 |
| Sr-are | 0.826 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.321 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.904 |
| Vol | 458.828 |
| Dense | 1.11 |
| Flex | 0.214 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.498 |
| Synth | 3.471 |
| Fsp3 | 0.333 |
| Mce-18 | 89.143 |
| Natural product-likeness | -1.095 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |