| General Information | |
|---|---|
| ZINC ID | ZINC000049746169 |
| Molecular Weight (Da) | 555 |
| SMILES | N#CCc1c(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl2F3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.824 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 38 |
| LogP | 7.218 |
| Activity (Ki) in nM | 2.0893 |
| Polar Surface Area (PSA) | 61.92 |
| 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 | 1.12 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.07 |
| Xlogp3 | 6.67 |
| Wlogp | 7.75 |
| Mlogp | 5.26 |
| Silicos-it log p | 7.04 |
| Consensus log p | 6.16 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000161 |
| Esol solubility (mol/l) | 0.00000002 |
| Esol class | Poorly sol |
| Ali log s | -7.77 |
| Ali solubility (mg/ml) | 0.00000937 |
| Ali solubility (mol/l) | 1.69E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.44 |
| Silicos-it solubility (mg/ml) | 2.01E-08 |
| Silicos-it solubility (mol/l) | 3.62E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| 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 | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.297 |
| Logd | 4.757 |
| Logp | 5.859 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.75% |
| Vdss | 0.965 |
| Fu | 0.88% |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.761 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.143 |
| T12 | 0.016 |
| H-ht | 0.63 |
| Dili | 0.966 |
| Roa | 0.926 |
| Fdamdd | 0.875 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.479 |
| Bcf | 1.97 |
| Igc50 | 4.923 |
| Lc50 | 6.597 |
| Lc50dm | 6.096 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.5 |
| Nr-ahr | 0.534 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.587 |
| Nr-er-lbd | 0.455 |
| Nr-ppar-gamma | 0.829 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.183 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.935 |
| Vol | 514.553 |
| Dense | 1.077 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.269 |
| Synth | 2.739 |
| Fsp3 | 0.179 |
| Mce-18 | 67.636 |
| Natural product-likeness | -1.557 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |