| General Information | |
|---|---|
| ZINC ID | ZINC000095572380 |
| Molecular Weight (Da) | 602 |
| SMILES | C[C@H](N/C(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O |
| Molecular Formula | C27Cl2N6O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.972 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 40 |
| LogP | 3.738 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 154.7 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.18 |
| Xlogp3 | 4.05 |
| Wlogp | 3.44 |
| Mlogp | 2.63 |
| Silicos-it log p | 3.51 |
| Consensus log p | 3.36 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.00113 |
| Esol solubility (mol/l) | 0.00000187 |
| Esol class | Moderately |
| Ali log s | -7 |
| Ali solubility (mg/ml) | 0.0000598 |
| Ali solubility (mol/l) | 9.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.83 |
| Silicos-it solubility (mg/ml) | 0.00000089 |
| Silicos-it solubility (mol/l) | 1.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 2 |
| Egan number of violations | 1 |
| 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 | 5.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.569 |
| Logd | 1.471 |
| Logp | 3.158 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.29% |
| Vdss | 0.412 |
| Fu | 3.60% |
| Cyp1a2-inh | 0.065 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.4 |
| Cyp2c19-sub | 0.348 |
| Cl | 0.584 |
| T12 | 0.062 |
| H-ht | 0.766 |
| Dili | 0.985 |
| Roa | 0.084 |
| Fdamdd | 0.878 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.003 |
| Respiratory | 0.269 |
| Bcf | 0.35 |
| Igc50 | 4.029 |
| Lc50 | 3.915 |
| Lc50dm | 4.781 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.101 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.632 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.144 |
| Sr-are | 0.332 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.649 |
| Sr-p53 | 0.022 |
| Vol | 557.121 |
| Dense | 1.077 |
| Flex | 0.393 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.268 |
| Synth | 3.643 |
| Fsp3 | 0.185 |
| Mce-18 | 84.375 |
| Natural product-likeness | -0.809 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |