| General Information | |
|---|---|
| ZINC ID | ZINC000045288986 |
| Molecular Weight (Da) | 502 |
| SMILES | Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C |
| Molecular Formula | C25Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.064 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 6.87 |
| Activity (Ki) in nM | 30.1995 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 1.045 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.2 |
| Ilogp | 4.36 |
| Xlogp3 | 7.24 |
| Wlogp | 6.52 |
| Mlogp | 5.37 |
| Silicos-it log p | 6.39 |
| Consensus log p | 5.98 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000143 |
| Esol solubility (mol/l) | 2.86E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.15 |
| Ali solubility (mg/ml) | 0.00000353 |
| Ali solubility (mol/l) | 7.03E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.98 |
| Silicos-it solubility (mg/ml) | 5.19E-08 |
| Silicos-it solubility (mol/l) | 1.04E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.22 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.387 |
| Logd | 3.877 |
| Logp | 6.033 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.88% |
| Vdss | 0.376 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.288 |
| Cyp1a2-sub | 0.958 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.84 |
| Cl | 5.542 |
| T12 | 0.186 |
| H-ht | 0.302 |
| Dili | 0.923 |
| Roa | 0.631 |
| Fdamdd | 0.934 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.067 |
| Bcf | 3.391 |
| Igc50 | 5.103 |
| Lc50 | 6.292 |
| Lc50dm | 6.341 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.757 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.661 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.868 |
| Sr-atad5 | 0.608 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.592 |
| Sr-p53 | 0.828 |
| Vol | 476.14 |
| Dense | 1.05 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.327 |
| Synth | 2.529 |
| Fsp3 | 0.2 |
| Mce-18 | 25 |
| Natural product-likeness | -1.483 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |