| General Information | |
|---|---|
| ZINC ID | ZINC000045337630 |
| Molecular Weight (Da) | 471 |
| SMILES | CC(C)[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(=O)O |
| Molecular Formula | C23Cl2N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.606 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.195 |
| Activity (Ki) in nM | 6309.57 |
| Polar Surface Area (PSA) | 108.01 |
| 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 | 0.98999494 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.12 |
| Xlogp3 | 5.03 |
| Wlogp | 4.75 |
| Mlogp | 3.06 |
| Silicos-it log p | 4.49 |
| Consensus log p | 4.09 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000753 |
| Esol solubility (mol/l) | 0.0000016 |
| Esol class | Moderately |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000431 |
| Ali solubility (mol/l) | 9.14E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 0.0000255 |
| Silicos-it solubility (mol/l) | 5.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.086 |
| Logd | 2.663 |
| Logp | 4.149 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.45% |
| Vdss | 0.329 |
| Fu | 1.61% |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.062 |
| Cyp2c19-inh | 0.302 |
| Cyp2c19-sub | 0.058 |
| Cl | 0.669 |
| T12 | 0.279 |
| H-ht | 0.816 |
| Dili | 0.99 |
| Roa | 0.923 |
| Fdamdd | 0.061 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.935 |
| Bcf | 0.494 |
| Igc50 | 3.612 |
| Lc50 | 4.656 |
| Lc50dm | 4.797 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.771 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.638 |
| Nr-er-lbd | 0.237 |
| Nr-ppar-gamma | 0.958 |
| Sr-are | 0.669 |
| Sr-atad5 | 0.179 |
| Sr-hse | 0.583 |
| Sr-mmp | 0.707 |
| Sr-p53 | 0.953 |
| Vol | 449.837 |
| Dense | 1.045 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.517 |
| Synth | 2.944 |
| Fsp3 | 0.217 |
| Mce-18 | 42 |
| Natural product-likeness | -1.195 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |