| General Information | |
|---|---|
| ZINC ID | ZINC000072110992 |
| Molecular Weight (Da) | 492 |
| SMILES | CCc1nn(-c2ccc([C@@H](C)NC(=O)C3(NC(=O)c4cc(OC)no4)CC3)c(F)c2)c2ccccc12 |
| Molecular Formula | C26F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.738 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 4.092 |
| Activity (Ki) in nM | 19.0546 |
| Polar Surface Area (PSA) | 111.28 |
| 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 | 0.966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.86 |
| Xlogp3 | 4.11 |
| Wlogp | 3.9 |
| Mlogp | 2.8 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.74 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 0.00291 |
| Esol solubility (mol/l) | 0.00000592 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.000346 |
| Ali solubility (mol/l) | 0.0000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000278 |
| Silicos-it solubility (mol/l) | 5.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.759 |
| Logd | 3.861 |
| Logp | 4.052 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 96.04% |
| Vdss | 1.069 |
| Fu | 2.87% |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.618 |
| Cyp2c19-inh | 0.77 |
| Cyp2c19-sub | 0.783 |
| Cl | 2.013 |
| T12 | 0.035 |
| H-ht | 0.956 |
| Dili | 0.982 |
| Roa | 0.343 |
| Fdamdd | 0.946 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.863 |
| Bcf | 0.804 |
| Igc50 | 3.154 |
| Lc50 | 4.945 |
| Lc50dm | 6.021 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.505 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.32 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.427 |
| Sr-p53 | 0.862 |
| Vol | 482.681 |
| Dense | 1.018 |
| Flex | 0.385 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.387 |
| Synth | 3.348 |
| Fsp3 | 0.308 |
| Mce-18 | 95.294 |
| Natural product-likeness | -1.58 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |