| General Information | |
|---|---|
| ZINC ID | ZINC000040974820 |
| Molecular Weight (Da) | 448 |
| SMILES | Cc1c(C2=NC(=O)C(C)(C)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.491 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.37 |
| Activity (Ki) in nM | 3467.369 |
| 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 | 0.968 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.55 |
| Xlogp3 | 5.66 |
| Wlogp | 4.7 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.25 |
| Consensus log p | 4.91 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000171 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.0000958 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.12 |
| Silicos-it solubility (mg/ml) | 0.00000033 |
| Silicos-it solubility (mol/l) | 7.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| 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 | -6.391 |
| Logd | 4.676 |
| Logp | 5.214 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 8.74E-06 |
| Ppb | 0.9872 |
| Vdss | 0.805 |
| Fu | 0.0193 |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.739 |
| Cl | 1.293 |
| T12 | 0.085 |
| H-ht | 0.389 |
| Dili | 0.964 |
| Roa | 0.286 |
| Fdamdd | 0.897 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.322 |
| Bcf | 3.166 |
| Igc50 | 4.845 |
| Lc50 | 6.357 |
| Lc50dm | 5.478 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.769 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.104 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.91 |
| 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 | 0.58 |
| Synth | 2.861 |
| Fsp3 | 0.19 |
| Mce-18 | 54.08 |
| Natural product-likeness | -0.984 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |