| General Information | |
|---|---|
| ZINC ID | ZINC000101322172 |
| Molecular Weight (Da) | 544 |
| SMILES | C[C@H]1CC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1 |
| Molecular Formula | C26Cl3N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.833 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 6.138 |
| Activity (Ki) in nM | 14.1254 |
| Polar Surface Area (PSA) | 77.63 |
| 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 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.84 |
| Xlogp3 | 6.79 |
| Wlogp | 6.45 |
| Mlogp | 4.9 |
| Silicos-it log p | 5.04 |
| Consensus log p | 5.4 |
| Esol log s | -7.48 |
| Esol solubility (mg/ml) | 0.000018 |
| Esol solubility (mol/l) | 3.31E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.23 |
| Ali solubility (mg/ml) | 0.00000322 |
| Ali solubility (mol/l) | 5.92E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.22 |
| Silicos-it solubility (mg/ml) | 0.00000033 |
| Silicos-it solubility (mol/l) | 6.07E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| 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 | 4.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.486 |
| Logd | 5.192 |
| Logp | 6.094 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 97.53% |
| Vdss | 2.659 |
| Fu | 1.61% |
| Cyp1a2-inh | 0.246 |
| Cyp1a2-sub | 0.135 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.098 |
| Cl | 6.816 |
| T12 | 0.03 |
| H-ht | 0.373 |
| Dili | 0.987 |
| Roa | 0.795 |
| Fdamdd | 0.63 |
| Skinsen | 0.33 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.282 |
| Bcf | 1.989 |
| Igc50 | 4.719 |
| Lc50 | 6.204 |
| Lc50dm | 4.34 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.994 |
| Nr-er | 0.624 |
| Nr-er-lbd | 0.151 |
| Nr-ppar-gamma | 0.755 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.048 |
| Sr-hse | 0.726 |
| Sr-mmp | 0.889 |
| Sr-p53 | 0.893 |
| Vol | 506.873 |
| Dense | 1.07 |
| Flex | 0.241 |
| 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 | 0.303 |
| Synth | 2.702 |
| Fsp3 | 0.308 |
| Mce-18 | 65.882 |
| Natural product-likeness | -1.579 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |