| General Information | |
|---|---|
| ZINC ID | ZINC000072110955 |
| Molecular Weight (Da) | 488 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(C#N)c5ccccc54)cc3F)CC2)on1 |
| Molecular Formula | C25F1N6O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.68 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 3.45 |
| Activity (Ki) in nM | 2.3988 |
| Polar Surface Area (PSA) | 135.07 |
| 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 | 0.949 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.7 |
| Xlogp3 | 3.33 |
| Wlogp | 3.21 |
| Mlogp | 1.76 |
| Silicos-it log p | 3.17 |
| Consensus log p | 2.83 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00804 |
| Esol solubility (mol/l) | 0.0000165 |
| Esol class | Moderately |
| Ali log s | -5.84 |
| Ali solubility (mg/ml) | 0.000701 |
| Ali solubility (mol/l) | 0.00000143 |
| Ali class | Moderately |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.000014 |
| Silicos-it solubility (mol/l) | 2.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.594 |
| Logd | 3.345 |
| Logp | 3.309 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 96.49% |
| Vdss | 0.467 |
| Fu | 3.18% |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.507 |
| Cyp2c19-sub | 0.342 |
| Cl | 2.574 |
| T12 | 0.045 |
| H-ht | 0.982 |
| Dili | 0.985 |
| Roa | 0.59 |
| Fdamdd | 0.949 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.873 |
| Bcf | 0.643 |
| Igc50 | 3.005 |
| Lc50 | 4.775 |
| Lc50dm | 5.938 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.086 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.236 |
| Nr-er | 0.711 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.483 |
| Sr-are | 0.827 |
| Sr-atad5 | 0.691 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.554 |
| Sr-p53 | 0.942 |
| Vol | 471.109 |
| Dense | 1.036 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.408 |
| Synth | 3.48 |
| Fsp3 | 0.24 |
| Mce-18 | 95.806 |
| Natural product-likeness | -1.755 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |