| General Information | |
|---|---|
| ZINC ID | ZINC000049745860 |
| Molecular Weight (Da) | 533 |
| SMILES | COC(=O)[C@H](Cc1ccccc1)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N |
| Molecular Formula | C28Cl2N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.998 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 6.159 |
| Activity (Ki) in nM | 1.2023 |
| Polar Surface Area (PSA) | 97.01 |
| 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 | 1.217 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.35 |
| Xlogp3 | 5.99 |
| Wlogp | 5.43 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.1 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.000101 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000837 |
| Ali solubility (mol/l) | 1.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10 |
| Silicos-it solubility (mg/ml) | 5.38E-08 |
| Silicos-it solubility (mol/l) | 1.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.164 |
| Logd | 4.416 |
| Logp | 4.927 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.09% |
| Vdss | 0.646 |
| Fu | 2.04% |
| Cyp1a2-inh | 0.294 |
| Cyp1a2-sub | 0.138 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.759 |
| T12 | 0.06 |
| H-ht | 0.472 |
| Dili | 0.981 |
| Roa | 0.824 |
| Fdamdd | 0.839 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.771 |
| Bcf | 1.325 |
| Igc50 | 4.757 |
| Lc50 | 6.42 |
| Lc50dm | 5.799 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.506 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.208 |
| Nr-ppar-gamma | 0.903 |
| Sr-are | 0.821 |
| Sr-atad5 | 0.791 |
| Sr-hse | 0.6 |
| Sr-mmp | 0.843 |
| Sr-p53 | 0.957 |
| Vol | 519.851 |
| Dense | 1.024 |
| 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 | 0.305 |
| Synth | 2.942 |
| Fsp3 | 0.143 |
| Mce-18 | 48 |
| Natural product-likeness | -1.028 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |