| General Information | |
|---|---|
| ZINC ID | ZINC000045336934 |
| Molecular Weight (Da) | 519 |
| SMILES | N#CCc1c(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl2F1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.252 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 6.636 |
| Activity (Ki) in nM | 9.1201 |
| 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 | 1.183 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.19 |
| Xlogp3 | 6.24 |
| Wlogp | 6.72 |
| Mlogp | 5.07 |
| Silicos-it log p | 6.44 |
| Consensus log p | 5.73 |
| Esol log s | -7.07 |
| Esol solubility (mg/ml) | 0.0000444 |
| Esol solubility (mol/l) | 8.55E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000245 |
| Ali solubility (mol/l) | 4.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.93 |
| Silicos-it solubility (mg/ml) | 6.16E-08 |
| Silicos-it solubility (mol/l) | 1.19E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.04 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.89 |
| Logd | 4.469 |
| Logp | 5.623 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.76% |
| Vdss | 0.826 |
| Fu | 2.31% |
| Cyp1a2-inh | 0.176 |
| Cyp1a2-sub | 0.725 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.079 |
| Cl | 3.255 |
| T12 | 0.013 |
| H-ht | 0.785 |
| Dili | 0.965 |
| Roa | 0.935 |
| Fdamdd | 0.923 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.742 |
| Bcf | 2.349 |
| Igc50 | 4.983 |
| Lc50 | 6.91 |
| Lc50dm | 6.401 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.664 |
| Nr-ahr | 0.485 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.498 |
| Nr-er-lbd | 0.157 |
| Nr-ppar-gamma | 0.795 |
| Sr-are | 0.797 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.271 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.894 |
| Vol | 502.418 |
| Dense | 1.031 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.296 |
| Synth | 3 |
| Fsp3 | 0.179 |
| Mce-18 | 90.788 |
| Natural product-likeness | -1.644 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |