| General Information | |
|---|---|
| ZINC ID | ZINC000040392904 |
| Molecular Weight (Da) | 513 |
| SMILES | CCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@@H]4CCC[C@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 |
| Molecular Formula | C26Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.649 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 7.971 |
| Activity (Ki) in nM | 28.1838 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 1.021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 5.36 |
| Xlogp3 | 7.28 |
| Wlogp | 6.05 |
| Mlogp | 5.38 |
| Silicos-it log p | 6.5 |
| Consensus log p | 6.11 |
| Esol log s | -7.63 |
| Esol solubility (mg/ml) | 0.0000121 |
| Esol solubility (mol/l) | 2.35E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.75 |
| Ali solubility (mg/ml) | 0.0000009 |
| Ali solubility (mol/l) | 1.77E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.83 |
| Silicos-it solubility (mg/ml) | 0.00000763 |
| Silicos-it solubility (mol/l) | 1.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.26 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.717 |
| Logd | 5.408 |
| Logp | 6.893 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 102.24% |
| Vdss | 2.207 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.165 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.875 |
| Cl | 5.103 |
| T12 | 0.009 |
| H-ht | 0.997 |
| Dili | 0.985 |
| Roa | 0.374 |
| Fdamdd | 0.813 |
| Skinsen | 0.732 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.447 |
| Bcf | 1.789 |
| Igc50 | 5.35 |
| Lc50 | 6.435 |
| Lc50dm | 6.249 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.734 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.938 |
| Nr-er | 0.809 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.962 |
| Sr-atad5 | 0.896 |
| Sr-hse | 0.84 |
| Sr-mmp | 0.98 |
| Sr-p53 | 0.994 |
| Vol | 490.814 |
| Dense | 1.043 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.414 |
| Synth | 3.857 |
| Fsp3 | 0.385 |
| Mce-18 | 94.889 |
| Natural product-likeness | -0.67 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |