| General Information | |
|---|---|
| ZINC ID | ZINC000028900417 |
| Molecular Weight (Da) | 417 |
| SMILES | Cc1ccc(-c2ncc(C(=O)N[C@@H](CC(C)C)C(N)=O)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.656 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.57 |
| Activity (Ki) in nM | 104.713 |
| Polar Surface Area (PSA) | 97.97 |
| 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 | 1.05709564 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.28 |
| Xlogp3 | 4.11 |
| Wlogp | 4.06 |
| Mlogp | 1.87 |
| Silicos-it log p | 4.94 |
| Consensus log p | 3.65 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 0.00508 |
| Esol solubility (mol/l) | 0.0000122 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 0.000557 |
| Ali solubility (mol/l) | 0.00000134 |
| Ali class | Moderately |
| Silicos-it logsw | -8.23 |
| Silicos-it solubility (mg/ml) | 0.00000242 |
| Silicos-it solubility (mol/l) | 5.82E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.882 |
| Logd | 4.345 |
| Logp | 4.481 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.39% |
| Vdss | 1.47 |
| Fu | 1.53% |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.645 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.571 |
| T12 | 0.059 |
| H-ht | 0.938 |
| Dili | 0.982 |
| Roa | 0.605 |
| Fdamdd | 0.143 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.237 |
| Bcf | 1.539 |
| Igc50 | 4.321 |
| Lc50 | 5.148 |
| Lc50dm | 5.515 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.687 |
| Nr-aromatase | 0.733 |
| Nr-er | 0.472 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.945 |
| Sr-are | 0.537 |
| Sr-atad5 | 0.772 |
| Sr-hse | 0.416 |
| Sr-mmp | 0.524 |
| Sr-p53 | 0.881 |
| Vol | 447.853 |
| Dense | 0.929 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.607 |
| Synth | 2.693 |
| Fsp3 | 0.28 |
| Mce-18 | 40 |
| Natural product-likeness | -0.641 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |