| General Information | |
|---|---|
| ZINC ID | ZINC000042851988 |
| Molecular Weight (Da) | 547 |
| SMILES | CCN(CC)C(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C26Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.254 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 7.172 |
| Activity (Ki) in nM | 61.6595 |
| Polar Surface Area (PSA) | 77.05 |
| 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 | 1.017 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.53 |
| Xlogp3 | 6.86 |
| Wlogp | 7.33 |
| Mlogp | 5.17 |
| Silicos-it log p | 6.48 |
| Consensus log p | 6.07 |
| Esol log s | -7.48 |
| Esol solubility (mg/ml) | 0.0000182 |
| Esol solubility (mol/l) | 3.34E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.29 |
| Ali solubility (mg/ml) | 0.00000282 |
| Ali solubility (mol/l) | 5.15E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.12 |
| Silicos-it solubility (mg/ml) | 4.11E-08 |
| Silicos-it solubility (mol/l) | 7.52E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 3 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.99 |
| Logd | 4.732 |
| Logp | 5.932 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 2.118 |
| Fu | 2.22% |
| Cyp1a2-inh | 0.222 |
| Cyp1a2-sub | 0.919 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.082 |
| Cl | 6.001 |
| T12 | 0.018 |
| H-ht | 0.44 |
| Dili | 0.983 |
| Roa | 0.3 |
| Fdamdd | 0.171 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.622 |
| Bcf | 2.414 |
| Igc50 | 4.937 |
| Lc50 | 6.144 |
| Lc50dm | 5.302 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.115 |
| Nr-ahr | 0.572 |
| Nr-aromatase | 0.983 |
| Nr-er | 0.744 |
| Nr-er-lbd | 0.074 |
| Nr-ppar-gamma | 0.805 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.354 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.904 |
| Vol | 513.223 |
| Dense | 1.062 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.253 |
| Synth | 2.815 |
| Fsp3 | 0.308 |
| Mce-18 | 28 |
| Natural product-likeness | -1.482 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |