| General Information | |
|---|---|
| ZINC ID | ZINC000040952707 |
| Molecular Weight (Da) | 516 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCN(C)C)s1 |
| Molecular Formula | C25Cl2N5O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.395 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 6.835 |
| Activity (Ki) in nM | 1258.925 |
| Polar Surface Area (PSA) | 81.64 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93436181 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.91 |
| Xlogp3 | 5.84 |
| Wlogp | 4.96 |
| Mlogp | 4.37 |
| Silicos-it log p | 5.61 |
| Consensus log p | 5.14 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.000109 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000244 |
| Ali solubility (mol/l) | 4.72E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 0.0000179 |
| Silicos-it solubility (mol/l) | 3.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| 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 | 4.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.01 |
| Logd | 4.541 |
| Logp | 5.248 |
| F (20%) | 0.005 |
| F (30%) | 0.008 |
| Mdck | 5.94E-06 |
| Ppb | 0.9908 |
| Vdss | 1.391 |
| Fu | 0.02 |
| Cyp1a2-inh | 0.158 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.716 |
| Cyp2c19-sub | 0.935 |
| Cl | 9.498 |
| T12 | 0.007 |
| H-ht | 0.976 |
| Dili | 0.973 |
| Roa | 0.567 |
| Fdamdd | 0.231 |
| Skinsen | 0.37 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.83 |
| Bcf | 1.648 |
| Igc50 | 4.985 |
| Lc50 | 6.61 |
| Lc50dm | 6.101 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.232 |
| Nr-ahr | 0.959 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.748 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.62 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.757 |
| Sr-hse | 0.7 |
| Sr-mmp | 0.938 |
| Sr-p53 | 0.977 |
| Vol | 493.071 |
| Dense | 1.045 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 6 |
| Qed | 0.47 |
| Synth | 3.045 |
| Fsp3 | 0.36 |
| Mce-18 | 55.059 |
| Natural product-likeness | -1.136 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |