| General Information | |
|---|---|
| ZINC ID | ZINC000036294696 |
| Molecular Weight (Da) | 501 |
| SMILES | N#Cc1c(C(=O)NN2C[C@@H]3CCC[C@H]3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.129 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 6.479 |
| Activity (Ki) in nM | 8.9125 |
| Polar Surface Area (PSA) | 73.95 |
| 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 | 1.056 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.89 |
| Xlogp3 | 6.43 |
| Wlogp | 5.37 |
| Mlogp | 4.46 |
| Silicos-it log p | 4.64 |
| Consensus log p | 4.96 |
| Esol log s | -7.05 |
| Esol solubility (mg/ml) | 0.0000449 |
| Esol solubility (mol/l) | 8.97E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.78 |
| Ali solubility (mg/ml) | 0.00000838 |
| Ali solubility (mol/l) | 1.67E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000485 |
| Silicos-it solubility (mol/l) | 9.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.212 |
| Logd | 4.706 |
| Logp | 5.65 |
| F (20%) | 0.001 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 100.61% |
| Vdss | 0.375 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.454 |
| Cyp1a2-sub | 0.743 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.511 |
| Cl | 4.554 |
| T12 | 0.073 |
| H-ht | 0.997 |
| Dili | 0.975 |
| Roa | 0.601 |
| Fdamdd | 0.98 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.767 |
| Bcf | 2.563 |
| Igc50 | 5.024 |
| Lc50 | 6.351 |
| Lc50dm | 6.191 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.096 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.745 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.284 |
| Sr-hse | 0.667 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.966 |
| Vol | 461.284 |
| Dense | 1.082 |
| Flex | 0.179 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.495 |
| Synth | 3.562 |
| Fsp3 | 0.292 |
| Mce-18 | 96.645 |
| Natural product-likeness | -1.15 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |