| General Information | |
|---|---|
| ZINC ID | ZINC000045369990 |
| Molecular Weight (Da) | 483 |
| SMILES | N#CCc1c(C(=O)Nc2cccnc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.519 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5.714 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 83.6 |
| 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 | 1.129 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.75 |
| Xlogp3 | 5.52 |
| Wlogp | 6.02 |
| Mlogp | 3.64 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.87 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000173 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.03 |
| Ali solubility (mg/ml) | 0.0000445 |
| Ali solubility (mol/l) | 9.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.77 |
| Silicos-it solubility (mg/ml) | 8.22E-08 |
| Silicos-it solubility (mol/l) | 1.70E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.666 |
| Logd | 3.907 |
| Logp | 4.82 |
| F (20%) | 0.001 |
| F (30%) | 0 |
| Mdck | - |
| Ppb | 98.34% |
| Vdss | 0.619 |
| Fu | 1.38% |
| Cyp1a2-inh | 0.366 |
| Cyp1a2-sub | 0.154 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.29 |
| T12 | 0.115 |
| H-ht | 0.537 |
| Dili | 0.988 |
| Roa | 0.894 |
| Fdamdd | 0.824 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.973 |
| Bcf | 2.037 |
| Igc50 | 4.858 |
| Lc50 | 6.806 |
| Lc50dm | 5.607 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.719 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.617 |
| Nr-er-lbd | 0.695 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.583 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.982 |
| Vol | 444.635 |
| Dense | 1.082 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.343 |
| Synth | 2.511 |
| Fsp3 | 0.043 |
| Mce-18 | 23 |
| Natural product-likeness | -1.744 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |