| General Information | |
|---|---|
| ZINC ID | ZINC000072111271 |
| Molecular Weight (Da) | 478 |
| SMILES | C[C@@H](NC(=O)C1(NC(=O)c2cccnc2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F |
| Molecular Formula | C25Cl1F1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.461 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 3.642 |
| Activity (Ki) in nM | 1.5136 |
| Polar Surface Area (PSA) | 88.91 |
| 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 | 1.014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.17 |
| Xlogp3 | 4.08 |
| Wlogp | 4.39 |
| Mlogp | 3.39 |
| Silicos-it log p | 4.3 |
| Consensus log p | 3.87 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00238 |
| Esol solubility (mol/l) | 0.00000498 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 0.00106 |
| Ali solubility (mol/l) | 0.00000223 |
| Ali class | Moderately |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 0.00000086 |
| Silicos-it solubility (mol/l) | 1.80E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.32 |
| 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 | 3 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.609 |
| Logd | 3.453 |
| Logp | 3.539 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 94.80% |
| Vdss | 1.859 |
| Fu | 4.26% |
| Cyp1a2-inh | 0.368 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.448 |
| Cl | 1.765 |
| T12 | 0.1 |
| H-ht | 0.896 |
| Dili | 0.977 |
| Roa | 0.413 |
| Fdamdd | 0.949 |
| Skinsen | 0.191 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.261 |
| Bcf | 0.56 |
| Igc50 | 3.318 |
| Lc50 | 4.731 |
| Lc50dm | 5.479 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.892 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.401 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.398 |
| Sr-are | 0.834 |
| Sr-atad5 | 0.542 |
| Sr-hse | 0.096 |
| Sr-mmp | 0.709 |
| Sr-p53 | 0.923 |
| Vol | 460.379 |
| Dense | 1.036 |
| Flex | 0.296 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.432 |
| Synth | 3.12 |
| Fsp3 | 0.2 |
| Mce-18 | 92.8 |
| Natural product-likeness | -1.586 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |