| General Information | |
|---|---|
| ZINC ID | ZINC000072124888 |
| Molecular Weight (Da) | 572 |
| SMILES | Cc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.899 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 36 |
| LogP | 6.643 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 101.47 |
| 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 | 0.971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.48 |
| Xlogp3 | 6.49 |
| Wlogp | 7.12 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.93 |
| Consensus log p | 5.59 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.0000618 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -8.42 |
| Ali solubility (mg/ml) | 0.00000219 |
| Ali solubility (mol/l) | 3.83E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.61 |
| Silicos-it solubility (mg/ml) | 0.00000001 |
| Silicos-it solubility (mol/l) | 2.44E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.564 |
| Logd | 4.196 |
| Logp | 6.173 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 9.01E-06 |
| Ppb | 0.9864 |
| Vdss | 0.91 |
| Fu | 0.0244 |
| Cyp1a2-inh | 0.282 |
| Cyp1a2-sub | 0.385 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.132 |
| Cl | 5.659 |
| T12 | 0.023 |
| H-ht | 0.666 |
| Dili | 0.969 |
| Roa | 0.231 |
| Fdamdd | 0.868 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.107 |
| Bcf | 2.308 |
| Igc50 | 5.281 |
| Lc50 | 6.175 |
| Lc50dm | 5.851 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.82 |
| Nr-er | 0.485 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.584 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.201 |
| Sr-hse | 0.143 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.932 |
| Vol | 526.059 |
| Dense | 1.084 |
| Flex | 0.65 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.259 |
| Synth | 2.512 |
| Fsp3 | 0.36 |
| Mce-18 | 22 |
| Natural product-likeness | -1.388 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |