| General Information | |
|---|---|
| ZINC ID | ZINC000084651938 |
| Molecular Weight (Da) | 564 |
| SMILES | Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl3N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.769 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 7.118 |
| Activity (Ki) in nM | 2511.886 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 0.908 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 5.45 |
| Xlogp3 | 6.85 |
| Wlogp | 6.56 |
| Mlogp | 4.79 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.84 |
| Esol log s | -7.46 |
| Esol solubility (mg/ml) | 0.0000194 |
| Esol solubility (mol/l) | 3.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.27 |
| Ali solubility (mg/ml) | 0.00000306 |
| Ali solubility (mol/l) | 5.43E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.82 |
| Silicos-it solubility (mg/ml) | 0.00000085 |
| Silicos-it solubility (mol/l) | 1.52E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.014 |
| Logd | 4.847 |
| Logp | 6.414 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.02E-05 |
| Ppb | 0.996 |
| Vdss | 1.219 |
| Fu | 0.0222 |
| Cyp1a2-inh | 0.091 |
| Cyp1a2-sub | 0.395 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.479 |
| Cl | 5.64 |
| T12 | 0.023 |
| H-ht | 0.879 |
| Dili | 0.955 |
| Roa | 0.831 |
| Fdamdd | 0.397 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.017 |
| Bcf | 1.954 |
| Igc50 | 4.682 |
| Lc50 | 5.527 |
| Lc50dm | 5.459 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.809 |
| Nr-er-lbd | 0.668 |
| Nr-ppar-gamma | 0.556 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.691 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.959 |
| Vol | 530.949 |
| Dense | 1.059 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.373 |
| Synth | 2.519 |
| Fsp3 | 0.37 |
| Mce-18 | 63.568 |
| Natural product-likeness | -1.465 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |