| General Information | |
|---|---|
| ZINC ID | ZINC000043118581 |
| Molecular Weight (Da) | 560 |
| SMILES | CSc1nc(NC2CCCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1 |
| Molecular Formula | C27Br1Cl1N4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.984 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 9.176 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 75.14 |
| 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 | 1.096 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.41 |
| Ilogp | 5.07 |
| Xlogp3 | 8.95 |
| Wlogp | 7.8 |
| Mlogp | 5.63 |
| Silicos-it log p | 7.04 |
| Consensus log p | 6.9 |
| Esol log s | -8.75 |
| Esol solubility (mg/ml) | 0.000001 |
| Esol solubility (mol/l) | 1.79E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.42 |
| Ali solubility (mg/ml) | 2.15E-08 |
| Ali solubility (mol/l) | 3.83E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.83 |
| Silicos-it solubility (mg/ml) | 8.26E-09 |
| Silicos-it solubility (mol/l) | 1.48E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.36 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.849 |
| Logd | 4.764 |
| Logp | 7.932 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.76% |
| Vdss | 4.577 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.933 |
| Cyp1a2-sub | 0.682 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.053 |
| Cl | 3.595 |
| T12 | 0.008 |
| H-ht | 0.537 |
| Dili | 0.922 |
| Roa | 0.452 |
| Fdamdd | 0.927 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.82 |
| Bcf | 3.081 |
| Igc50 | 5.413 |
| Lc50 | 6.323 |
| Lc50dm | 6.381 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.742 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.346 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.501 |
| Vol | 514.585 |
| Dense | 1.085 |
| Flex | 0.32 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.221 |
| Synth | 3.873 |
| Fsp3 | 0.407 |
| Mce-18 | 72.947 |
| Natural product-likeness | -0.784 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |