| General Information | |
|---|---|
| ZINC ID | ZINC000045348057 |
| Molecular Weight (Da) | 480 |
| SMILES | Cc1ccncc1NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O |
| Molecular Formula | C24Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.289 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.416 |
| Activity (Ki) in nM | 0.5495 |
| Polar Surface Area (PSA) | 102.9 |
| 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 | 1.095 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.42 |
| Xlogp3 | 4.08 |
| Wlogp | 4.64 |
| Mlogp | 2.98 |
| Silicos-it log p | 4.49 |
| Consensus log p | 3.92 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 0.00173 |
| Esol solubility (mol/l) | 0.00000361 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 0.000544 |
| Ali solubility (mol/l) | 0.00000113 |
| Ali class | Moderately |
| Silicos-it logsw | -9.05 |
| Silicos-it solubility (mg/ml) | 0.00000043 |
| Silicos-it solubility (mol/l) | 8.99E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.437 |
| Logd | 3.398 |
| Logp | 3.719 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.97% |
| Vdss | 1.083 |
| Fu | 1.64% |
| Cyp1a2-inh | 0.517 |
| Cyp1a2-sub | 0.345 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.112 |
| Cl | 3.587 |
| T12 | 0.204 |
| H-ht | 0.793 |
| Dili | 0.989 |
| Roa | 0.524 |
| Fdamdd | 0.285 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.511 |
| Bcf | 1.82 |
| Igc50 | 4.212 |
| Lc50 | 5.657 |
| Lc50dm | 4.997 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.557 |
| Nr-er-lbd | 0.462 |
| Nr-ppar-gamma | 0.967 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.415 |
| Sr-hse | 0.185 |
| Sr-mmp | 0.696 |
| Sr-p53 | 0.901 |
| Vol | 458.147 |
| Dense | 1.046 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.413 |
| Synth | 2.476 |
| Fsp3 | 0.083 |
| Mce-18 | 24 |
| Natural product-likeness | -1.464 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |