| General Information | |
|---|---|
| ZINC ID | ZINC000095573551 |
| Molecular Weight (Da) | 644 |
| SMILES | CC(C)[C@H](N/C(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)N[C@@H](C)C(N)=O |
| Molecular Formula | C30Cl2N6O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 166.461 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 43 |
| LogP | 5.065 |
| Activity (Ki) in nM | 100 |
| 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 | 1.00906252 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 4 |
| Xlogp3 | 5.42 |
| Wlogp | 4.47 |
| Mlogp | 3.2 |
| Silicos-it log p | 4.4 |
| Consensus log p | 4.3 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.000111 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -8.42 |
| Ali solubility (mg/ml) | 0.00000242 |
| Ali solubility (mol/l) | 3.77E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.24 |
| Silicos-it solubility (mg/ml) | 0.00000037 |
| Silicos-it solubility (mol/l) | 5.78E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 2 |
| Egan number of violations | 1 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.981 |
| Logd | 2.016 |
| Logp | 4.28 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.99% |
| Vdss | 0.624 |
| Fu | 2.73% |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.654 |
| Cyp2c19-sub | 0.506 |
| Cl | 0.698 |
| T12 | 0.014 |
| H-ht | 0.957 |
| Dili | 0.991 |
| Roa | 0.141 |
| Fdamdd | 0.899 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.004 |
| Respiratory | 0.786 |
| Bcf | 0.739 |
| Igc50 | 4.655 |
| Lc50 | 5.044 |
| Lc50dm | 5.19 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.213 |
| Nr-aromatase | 0.049 |
| Nr-er | 0.698 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.838 |
| Sr-are | 0.52 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.865 |
| Sr-p53 | 0.099 |
| Vol | 609.009 |
| Dense | 1.054 |
| Flex | 0.429 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.237 |
| Synth | 3.939 |
| Fsp3 | 0.267 |
| Mce-18 | 90.053 |
| Natural product-likeness | -0.668 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |