| General Information | |
|---|---|
| ZINC ID | ZINC000040425343 |
| Molecular Weight (Da) | 502 |
| SMILES | CCc1c(C2=NC(=O)C3(CCCCC3)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.939 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 7.958 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 59.28 |
| 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 | 1.056 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.57 |
| Xlogp3 | 7.11 |
| Wlogp | 5.88 |
| Mlogp | 5.21 |
| Silicos-it log p | 7.18 |
| Consensus log p | 5.99 |
| Esol log s | -7.55 |
| Esol solubility (mg/ml) | 0.0000142 |
| Esol solubility (mol/l) | 2.83E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.17 |
| Ali solubility (mg/ml) | 0.00000336 |
| Ali solubility (mol/l) | 6.70E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.08 |
| Silicos-it solubility (mg/ml) | 4.14E-08 |
| Silicos-it solubility (mol/l) | 8.24E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.31 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.216 |
| Logd | 5.262 |
| Logp | 6.765 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 7.28E-06 |
| Ppb | 0.9712 |
| Vdss | 1.015 |
| Fu | 0.0265 |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.78 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.496 |
| Cl | 1.984 |
| T12 | 0.026 |
| H-ht | 0.537 |
| Dili | 0.961 |
| Roa | 0.676 |
| Fdamdd | 0.909 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.773 |
| Bcf | 2.387 |
| Igc50 | 5.162 |
| Lc50 | 6.46 |
| Lc50dm | 5.651 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.841 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.602 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.271 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.97 |
| Vol | 470.22 |
| Dense | 1.064 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.436 |
| Synth | 3.411 |
| Fsp3 | 0.32 |
| Mce-18 | 97.545 |
| Natural product-likeness | -0.919 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |