| General Information | |
|---|---|
| ZINC ID | ZINC000049771704 |
| Molecular Weight (Da) | 532 |
| SMILES | CS(=O)(=O)N1CCC(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1 |
| Molecular Formula | C24Cl2N5O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.727 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 3.573 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 116.47 |
| 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 | 1.01 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.34 |
| Xlogp3 | 3.92 |
| Wlogp | 4.77 |
| Mlogp | 2.4 |
| Silicos-it log p | 3.29 |
| Consensus log p | 3.55 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.00165 |
| Esol solubility (mol/l) | 0.0000031 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.000459 |
| Ali solubility (mol/l) | 0.00000086 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 0.00000932 |
| Silicos-it solubility (mol/l) | 1.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.588 |
| Logd | 3.361 |
| Logp | 3.727 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 89.39% |
| Vdss | 1.377 |
| Fu | 9.57% |
| Cyp1a2-inh | 0.417 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.203 |
| T12 | 0.051 |
| H-ht | 0.948 |
| Dili | 0.986 |
| Roa | 0.917 |
| Fdamdd | 0.934 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.893 |
| Bcf | 1.111 |
| Igc50 | 3.628 |
| Lc50 | 5.342 |
| Lc50dm | 5.303 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.067 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.412 |
| Nr-er-lbd | 0.092 |
| Nr-ppar-gamma | 0.776 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.874 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.956 |
| Vol | 490.719 |
| Dense | 1.082 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.515 |
| Synth | 2.653 |
| Fsp3 | 0.292 |
| Mce-18 | 60.387 |
| Natural product-likeness | -1.759 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |