| General Information | |
|---|---|
| ZINC ID | ZINC000035050298 |
| Molecular Weight (Da) | 448 |
| SMILES | Cc1c(/C=N/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.024 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 8.054 |
| Activity (Ki) in nM | 16.9824 |
| Polar Surface Area (PSA) | 33.42 |
| 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 | 1.022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.26 |
| Xlogp3 | 7.18 |
| Wlogp | 6.25 |
| Mlogp | 5.24 |
| Silicos-it log p | 6.31 |
| Consensus log p | 5.85 |
| Esol log s | -7.31 |
| Esol solubility (mg/ml) | 0.000022 |
| Esol solubility (mol/l) | 0.00000004 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.00000886 |
| Ali solubility (mol/l) | 1.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 0.00000189 |
| Silicos-it solubility (mol/l) | 4.23E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.112 |
| Logd | 4.76 |
| Logp | 6.568 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 1.859 |
| Fu | 2.90% |
| Cyp1a2-inh | 0.309 |
| Cyp1a2-sub | 0.701 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.187 |
| Cl | 7.415 |
| T12 | 0.01 |
| H-ht | 0.092 |
| Dili | 0.973 |
| Roa | 0.144 |
| Fdamdd | 0.207 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.087 |
| Respiratory | 0.091 |
| Bcf | 3.499 |
| Igc50 | 5.412 |
| Lc50 | 6.64 |
| Lc50dm | 6.233 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.802 |
| Nr-aromatase | 0.403 |
| Nr-er | 0.846 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.224 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.924 |
| Vol | 420.734 |
| Dense | 1.06 |
| Flex | 0.167 |
| 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 | 0.421 |
| Synth | 2.65 |
| Fsp3 | 0.273 |
| Mce-18 | 51.857 |
| Natural product-likeness | -1.252 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |