| General Information | |
|---|---|
| ZINC ID | ZINC000028525020 |
| Molecular Weight (Da) | 478 |
| SMILES | CN/C(=N/S(=O)(=O)N1CCSCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C21Cl1N5O2S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.51 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.153 |
| Activity (Ki) in nM | 3548.134 |
| Polar Surface Area (PSA) | 111.05 |
| 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 | 0.78 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.17 |
| Xlogp3 | 3.51 |
| Wlogp | 2.95 |
| Mlogp | 3.35 |
| Silicos-it log p | 2.84 |
| Consensus log p | 3.17 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 0.00594 |
| Esol solubility (mol/l) | 0.0000124 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00143 |
| Ali solubility (mol/l) | 0.00000298 |
| Ali class | Moderately |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.000209 |
| Silicos-it solubility (mol/l) | 0.00000043 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.726 |
| Logd | 3.245 |
| Logp | 3.732 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | 2.05E-05 |
| Ppb | 0.9632 |
| Vdss | 1.257 |
| Fu | 0.0617 |
| Cyp1a2-inh | 0.3 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.89 |
| Cl | 8.498 |
| T12 | 0.078 |
| H-ht | 0.943 |
| Dili | 0.996 |
| Roa | 0.123 |
| Fdamdd | 0.514 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.757 |
| Bcf | 1.505 |
| Igc50 | 4.654 |
| Lc50 | 5.836 |
| Lc50dm | 5.296 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.778 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.824 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.934 |
| Sr-are | 0.517 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.391 |
| Sr-mmp | 0.935 |
| Sr-p53 | 0.879 |
| Vol | 441.248 |
| Dense | 1.081 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.542 |
| Synth | 3.381 |
| Fsp3 | 0.333 |
| Mce-18 | 78.857 |
| Natural product-likeness | -1.1 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |