| General Information | |
|---|---|
| ZINC ID | ZINC000049881658 |
| Molecular Weight (Da) | 532 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCOC(C)C)s1 |
| Molecular Formula | C26Cl2N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.586 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.292 |
| Activity (Ki) in nM | 23.4423 |
| Polar Surface Area (PSA) | 87.63 |
| 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 | 0.856 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 5.43 |
| Xlogp3 | 6.46 |
| Wlogp | 5.82 |
| Mlogp | 4.57 |
| Silicos-it log p | 6.61 |
| Consensus log p | 5.78 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 0.0000441 |
| Esol solubility (mol/l) | 8.29E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.09 |
| Ali solubility (mg/ml) | 0.00000427 |
| Ali solubility (mol/l) | 8.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 0.0000068 |
| Silicos-it solubility (mol/l) | 1.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.419 |
| Logd | 4.873 |
| Logp | 6.02 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 100.82% |
| Vdss | 1.156 |
| Fu | 1.33% |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.849 |
| Cl | 6.27 |
| T12 | 0.007 |
| H-ht | 0.985 |
| Dili | 0.978 |
| Roa | 0.234 |
| Fdamdd | 0.072 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.629 |
| Bcf | 1.793 |
| Igc50 | 5.101 |
| Lc50 | 6.426 |
| Lc50dm | 6.025 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.219 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.93 |
| Nr-er-lbd | 0.343 |
| Nr-ppar-gamma | 0.93 |
| Sr-are | 0.966 |
| Sr-atad5 | 0.727 |
| Sr-hse | 0.802 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.984 |
| Vol | 508.16 |
| Dense | 1.043 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.389 |
| Synth | 3.096 |
| Fsp3 | 0.385 |
| Mce-18 | 54.667 |
| Natural product-likeness | -1.112 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |