| General Information | |
|---|---|
| ZINC ID | ZINC000042921945 |
| Molecular Weight (Da) | 538 |
| SMILES | Cc1c(C2=NC(=O)C(C)(C)N2Cc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.398 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 36 |
| LogP | 8.489 |
| Activity (Ki) in nM | 194.984 |
| Polar Surface Area (PSA) | 50.49 |
| 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 | 1.20520472 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.2 |
| Xlogp3 | 7.34 |
| Wlogp | 6.46 |
| Mlogp | 5.57 |
| Silicos-it log p | 7.62 |
| Consensus log p | 6.24 |
| Esol log s | -7.94 |
| Esol solubility (mg/ml) | 0.00000615 |
| Esol solubility (mol/l) | 1.14E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.23 |
| Ali solubility (mg/ml) | 0.00000318 |
| Ali solubility (mol/l) | 5.91E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.23 |
| Silicos-it solubility (mg/ml) | 3.17E-09 |
| Silicos-it solubility (mol/l) | 5.89E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.215 |
| Logd | 5.1 |
| Logp | 6.55 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.55% |
| Vdss | 0.425 |
| Fu | 2.01% |
| Cyp1a2-inh | 0.117 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.607 |
| Cl | 3.649 |
| T12 | 0.044 |
| H-ht | 0.15 |
| Dili | 0.974 |
| Roa | 0.513 |
| Fdamdd | 0.813 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.065 |
| Bcf | 3.798 |
| Igc50 | 5.205 |
| Lc50 | 6.965 |
| Lc50dm | 5.978 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.729 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.818 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.861 |
| Vol | 514.198 |
| Dense | 1.043 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.267 |
| Synth | 2.789 |
| Fsp3 | 0.179 |
| Mce-18 | 63.879 |
| Natural product-likeness | -0.972 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |