| General Information | |
|---|---|
| ZINC ID | ZINC000044386555 |
| Molecular Weight (Da) | 542 |
| SMILES | CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3C[C@H]4CCC[C@@H]4C3)nn2-c2ccc(Cl)cc2Cl)s1 |
| Molecular Formula | C28Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.851 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 8.884 |
| Activity (Ki) in nM | 158.489 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.43 |
| Ilogp | 5.77 |
| Xlogp3 | 8.36 |
| Wlogp | 6.83 |
| Mlogp | 5.77 |
| Silicos-it log p | 7.31 |
| Consensus log p | 6.81 |
| Esol log s | -8.33 |
| Esol solubility (mg/ml) | 0.00000253 |
| Esol solubility (mol/l) | 4.66E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.87 |
| Ali solubility (mg/ml) | 7.26E-08 |
| Ali solubility (mol/l) | 1.34E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 0.00000135 |
| Silicos-it solubility (mol/l) | 2.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| 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 | 5.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.105 |
| Logd | 5.595 |
| Logp | 7.403 |
| F (20%) | 0.025 |
| F (30%) | 0.046 |
| Mdck | 6.56E-06 |
| Ppb | 1.0156 |
| Vdss | 2.064 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.895 |
| Cl | 5.287 |
| T12 | 0.004 |
| H-ht | 0.989 |
| Dili | 0.98 |
| Roa | 0.204 |
| Fdamdd | 0.47 |
| Skinsen | 0.881 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.589 |
| Bcf | 1.328 |
| Igc50 | 5.403 |
| Lc50 | 6.203 |
| Lc50dm | 6.308 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.772 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.95 |
| Nr-er-lbd | 0.42 |
| Nr-ppar-gamma | 0.958 |
| Sr-are | 0.978 |
| Sr-atad5 | 0.856 |
| Sr-hse | 0.885 |
| Sr-mmp | 0.988 |
| Sr-p53 | 0.99 |
| Vol | 525.406 |
| Dense | 1.028 |
| Flex | 0.259 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.267 |
| Synth | 3.839 |
| Fsp3 | 0.429 |
| Mce-18 | 93.8 |
| Natural product-likeness | -0.633 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |