| General Information | |
|---|---|
| ZINC ID | ZINC000044405766 |
| Molecular Weight (Da) | 547 |
| SMILES | CC(=O)CNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.497 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 5.711 |
| Activity (Ki) in nM | 3.5481 |
| Polar Surface Area (PSA) | 102.91 |
| 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 | 0.868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.65 |
| Xlogp3 | 5.7 |
| Wlogp | 6.17 |
| Mlogp | 4.11 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.14 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000982 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.63 |
| Ali solubility (mg/ml) | 0.0000129 |
| Ali solubility (mol/l) | 2.36E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10 |
| Silicos-it solubility (mg/ml) | 5.52E-08 |
| Silicos-it solubility (mol/l) | 1.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.621 |
| Logd | 3.966 |
| Logp | 4.911 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.15% |
| Vdss | 0.861 |
| Fu | 1.63% |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.814 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.082 |
| Cl | 3.668 |
| T12 | 0.028 |
| H-ht | 0.645 |
| Dili | 0.984 |
| Roa | 0.217 |
| Fdamdd | 0.128 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.734 |
| Bcf | 1.882 |
| Igc50 | 4.712 |
| Lc50 | 5.769 |
| Lc50dm | 5.03 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.297 |
| Nr-ahr | 0.412 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.836 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.928 |
| Vol | 502.08 |
| Dense | 1.086 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.31 |
| Synth | 2.828 |
| Fsp3 | 0.24 |
| Mce-18 | 28 |
| Natural product-likeness | -1.298 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |