| General Information | |
|---|---|
| ZINC ID | ZINC000066259439 |
| Molecular Weight (Da) | 433 |
| SMILES | CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C |
| Molecular Formula | C22Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.22 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.756 |
| Activity (Ki) in nM | 194.984 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.65396344 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.53 |
| Xlogp3 | 6.17 |
| Wlogp | 5.81 |
| Mlogp | 4.51 |
| Silicos-it log p | 5.15 |
| Consensus log p | 5.23 |
| Esol log s | -6.43 |
| Esol solubility (mg/ml) | 0.000162 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000393 |
| Ali solubility (mol/l) | 9.06E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.73 |
| Silicos-it solubility (mg/ml) | 0.00000807 |
| Silicos-it solubility (mol/l) | 1.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.56 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.922 |
| Logd | 4.04 |
| Logp | 5.39 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.22% |
| Vdss | 0.842 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.195 |
| Cyp1a2-sub | 0.959 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.942 |
| Cl | 4.135 |
| T12 | 0.309 |
| H-ht | 0.213 |
| Dili | 0.953 |
| Roa | 0.265 |
| Fdamdd | 0.865 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.41 |
| Bcf | 2.548 |
| Igc50 | 4.409 |
| Lc50 | 5.557 |
| Lc50dm | 5.352 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.704 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.676 |
| Nr-er-lbd | 0.157 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.133 |
| Sr-mmp | 0.705 |
| Sr-p53 | 0.834 |
| Vol | 425.506 |
| Dense | 1.016 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.552 |
| Synth | 2.743 |
| Fsp3 | 0.364 |
| Mce-18 | 23 |
| Natural product-likeness | -1.721 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |