| General Information | |
|---|---|
| ZINC ID | ZINC000072108969 |
| Molecular Weight (Da) | 479 |
| SMILES | C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F |
| Molecular Formula | C24H20Cl1F1N6O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.314 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 3.014 |
| Activity (Ki) in nM | 0.182 |
| Polar Surface Area (PSA) | 101.8 |
| 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 | 0.983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.21 |
| Xlogp3 | 3.43 |
| Wlogp | 3.78 |
| Mlogp | 2.8 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.39 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 0.00604 |
| Esol solubility (mol/l) | 0.0000126 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.0027 |
| Ali solubility (mol/l) | 0.00000565 |
| Ali class | Moderately |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 0.00000204 |
| Silicos-it solubility (mol/l) | 4.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.79 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.315 |
| Logd | 3.116 |
| Logp | 2.86 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 93.87% |
| Vdss | 1.831 |
| Fu | 3.87% |
| Cyp1a2-inh | 0.464 |
| Cyp1a2-sub | 0.124 |
| Cyp2c19-inh | 0.751 |
| Cyp2c19-sub | 0.259 |
| Cl | 2.302 |
| T12 | 0.235 |
| H-ht | 0.879 |
| Dili | 0.987 |
| Roa | 0.494 |
| Fdamdd | 0.964 |
| Skinsen | 0.603 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.258 |
| Bcf | 0.403 |
| Igc50 | 2.942 |
| Lc50 | 4.333 |
| Lc50dm | 4.539 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.886 |
| Nr-er | 0.296 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.253 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.619 |
| Sr-hse | 0.224 |
| Sr-mmp | 0.652 |
| Sr-p53 | 0.921 |
| Vol | 454.08 |
| Dense | 1.053 |
| Flex | 0.296 |
| 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 | 0.439 |
| Synth | 3.258 |
| Fsp3 | 0.208 |
| Mce-18 | 93 |
| Natural product-likeness | -1.562 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |