| General Information | |
|---|---|
| ZINC ID | ZINC000040976582 |
| Molecular Weight (Da) | 474 |
| SMILES | CCc1c(C2=NC(=O)C3(CCC3)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.737 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.046 |
| Activity (Ki) in nM | 3162.278 |
| 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 | 1.146 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.11 |
| Xlogp3 | 6.21 |
| Wlogp | 5.1 |
| Mlogp | 4.81 |
| Silicos-it log p | 6.72 |
| Consensus log p | 5.39 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000698 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.24 |
| Ali solubility (mg/ml) | 0.0000273 |
| Ali solubility (mol/l) | 5.75E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.56 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 2.77E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.905 |
| Logd | 5.056 |
| Logp | 5.9 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 8.51E-06 |
| Ppb | 0.969 |
| Vdss | 0.664 |
| Fu | 0.0292 |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.866 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.561 |
| Cl | 1.806 |
| T12 | 0.041 |
| H-ht | 0.547 |
| Dili | 0.962 |
| Roa | 0.653 |
| Fdamdd | 0.918 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.74 |
| Bcf | 2.342 |
| Igc50 | 4.852 |
| Lc50 | 6.267 |
| Lc50dm | 5.558 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.842 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.493 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.401 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.931 |
| Sr-p53 | 0.969 |
| Vol | 435.628 |
| Dense | 1.084 |
| Flex | 0.148 |
| 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 | 0.516 |
| Synth | 3.39 |
| Fsp3 | 0.261 |
| Mce-18 | 95 |
| Natural product-likeness | -0.934 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |