| General Information | |
|---|---|
| ZINC ID | ZINC000084654021 |
| Molecular Weight (Da) | 563 |
| SMILES | CCCCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1 |
| Molecular Formula | C27Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.566 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 7.58 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 79.26 |
| 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 | 1.05594396 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.53 |
| Xlogp3 | 6.54 |
| Wlogp | 6.13 |
| Mlogp | 4.79 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.51 |
| Esol log s | -7.13 |
| Esol solubility (mg/ml) | 0.0000417 |
| Esol solubility (mol/l) | 7.41E-08 |
| Esol class | Poorly sol |
| Ali log s | -8 |
| Ali solubility (mg/ml) | 0.0000056 |
| Ali solubility (mol/l) | 9.95E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.52 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| 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 | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.003 |
| Logd | 4.792 |
| Logp | 6.352 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | 7.48E-06 |
| Ppb | 0.9886 |
| Vdss | 1.247 |
| Fu | 0.0243 |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.748 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.369 |
| Cl | 3.912 |
| T12 | 0.034 |
| H-ht | 0.896 |
| Dili | 0.969 |
| Roa | 0.658 |
| Fdamdd | 0.647 |
| Skinsen | 0.118 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.101 |
| Bcf | 2.087 |
| Igc50 | 4.831 |
| Lc50 | 5.83 |
| Lc50dm | 5.682 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.66 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.723 |
| Sr-are | 0.858 |
| Sr-atad5 | 0.208 |
| Sr-hse | 0.461 |
| Sr-mmp | 0.832 |
| Sr-p53 | 0.941 |
| Vol | 533.155 |
| Dense | 1.053 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.322 |
| Synth | 2.976 |
| Fsp3 | 0.37 |
| Mce-18 | 81.757 |
| Natural product-likeness | -1.661 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |