| General Information | |
|---|---|
| ZINC ID | ZINC000049695208 |
| Molecular Weight (Da) | 614 |
| SMILES | CN(C)CCN1CCN(/C(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 |
| Molecular Formula | C30Cl2N6O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 166.612 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 41 |
| LogP | 5.673 |
| Activity (Ki) in nM | 9.5499 |
| Polar Surface Area (PSA) | 80.2 |
| 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 | 0.891 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 5.07 |
| Xlogp3 | 5.39 |
| Wlogp | 4.28 |
| Mlogp | 4.08 |
| Silicos-it log p | 4.33 |
| Consensus log p | 4.63 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.000104 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.0000911 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 0.00000056 |
| Silicos-it solubility (mol/l) | 9.27E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.545 |
| Logd | 2.939 |
| Logp | 4.228 |
| F (20%) | 0.006 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 96.91% |
| Vdss | 1.78 |
| Fu | 6.10% |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.743 |
| Cyp2c19-inh | 0.712 |
| Cyp2c19-sub | 0.981 |
| Cl | 2.217 |
| T12 | 0.015 |
| H-ht | 0.768 |
| Dili | 0.98 |
| Roa | 0.241 |
| Fdamdd | 0.594 |
| Skinsen | 0.323 |
| Ec | 0.003 |
| Ei | 0.004 |
| Respiratory | 0.692 |
| Bcf | 1.116 |
| Igc50 | 4.5 |
| Lc50 | 5.793 |
| Lc50dm | 4.613 |
| Nr-ar | 0.175 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.234 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.452 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.401 |
| Sr-p53 | 0.01 |
| Vol | 588.145 |
| Dense | 1.041 |
| Flex | 0.281 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.284 |
| Synth | 3.341 |
| Fsp3 | 0.333 |
| Mce-18 | 99 |
| Natural product-likeness | -1.137 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |