| General Information | |
|---|---|
| ZINC ID | ZINC000040979476 |
| Molecular Weight (Da) | 448 |
| SMILES | CN1C(c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)=NC(=O)C1(C)C |
| Molecular Formula | C21Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.744 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.42 |
| Activity (Ki) in nM | 7943.282 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95439231 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.94 |
| Xlogp3 | 5.48 |
| Wlogp | 4.74 |
| Mlogp | 4.8 |
| Silicos-it log p | 5.67 |
| Consensus log p | 4.93 |
| Esol log s | -6.3 |
| Esol solubility (mg/ml) | 0.000222 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -6.3 |
| Ali solubility (mg/ml) | 0.000225 |
| Ali solubility (mol/l) | 0.0000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.41 |
| Silicos-it solubility (mg/ml) | 0.00000175 |
| Silicos-it solubility (mol/l) | 3.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.92 |
| Logd | 4.567 |
| Logp | 5.643 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 9.07E-06 |
| Ppb | 0.9541 |
| Vdss | 0.372 |
| Fu | 0.0271 |
| Cyp1a2-inh | 0.356 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.913 |
| Cl | 4.079 |
| T12 | 0.053 |
| H-ht | 0.172 |
| Dili | 0.946 |
| Roa | 0.53 |
| Fdamdd | 0.763 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.184 |
| Bcf | 3.737 |
| Igc50 | 4.987 |
| Lc50 | 6.777 |
| Lc50dm | 5.811 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.76 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.924 |
| Nr-er-lbd | 0.496 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.084 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.895 |
| Vol | 409.592 |
| Dense | 1.089 |
| Flex | 0.13 |
| 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 | 0.533 |
| Synth | 2.759 |
| Fsp3 | 0.19 |
| Mce-18 | 54.08 |
| Natural product-likeness | -0.983 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |