| General Information | |
|---|---|
| ZINC ID | ZINC000095575458 |
| Molecular Weight (Da) | 662 |
| SMILES | C[C@@H](O)[C@H](N/C(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](CO)C(N |
| Molecular Formula | C29Cl2N6O6S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 164.972 |
| HBA | 8 |
| HBD | 4 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 44 |
| LogP | 2.823 |
| Activity (Ki) in nM | 7.0795 |
| Polar Surface Area (PSA) | 195.16 |
| 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 | 0.975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.43 |
| Xlogp3 | 2.78 |
| Wlogp | 2.16 |
| Mlogp | 1.5 |
| Silicos-it log p | 2.8 |
| Consensus log p | 2.53 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00482 |
| Esol solubility (mol/l) | 0.00000728 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000193 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.69 |
| Silicos-it solubility (mg/ml) | 0.0000134 |
| Silicos-it solubility (mol/l) | 2.03E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.36 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 2 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.665 |
| Logd | 1.122 |
| Logp | 2.381 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.86% |
| Vdss | 0.364 |
| Fu | 6.71% |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.092 |
| Cyp2c19-inh | 0.126 |
| Cyp2c19-sub | 0.779 |
| Cl | 0.661 |
| T12 | 0.083 |
| H-ht | 0.848 |
| Dili | 0.987 |
| Roa | 0.18 |
| Fdamdd | 0.4 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.003 |
| Respiratory | 0.041 |
| Bcf | 0.244 |
| Igc50 | 4.102 |
| Lc50 | 4.47 |
| Lc50dm | 4.686 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.066 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.135 |
| Sr-are | 0.386 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.807 |
| Sr-p53 | 0.037 |
| Vol | 609.293 |
| Dense | 1.083 |
| Flex | 0.464 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.094 |
| Synth | 4.309 |
| Fsp3 | 0.241 |
| Mce-18 | 90.222 |
| Natural product-likeness | -0.334 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |