| General Information | |
|---|---|
| ZINC ID | ZINC000043195722 |
| Molecular Weight (Da) | 474 |
| SMILES | NC(=O)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.296 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.307 |
| Activity (Ki) in nM | 1.6982 |
| Polar Surface Area (PSA) | 102.48 |
| 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 | 0.914 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.37 |
| Xlogp3 | 3.09 |
| Wlogp | 2.47 |
| Mlogp | 2.54 |
| Silicos-it log p | 2.88 |
| Consensus log p | 2.87 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 0.0104 |
| Esol solubility (mol/l) | 0.0000219 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 0.00584 |
| Ali solubility (mol/l) | 0.0000123 |
| Ali class | Moderately |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 0.0000931 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.618 |
| Logd | 2.651 |
| Logp | 2.153 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 0.684 |
| Fu | 2.99% |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.593 |
| Cyp2c19-sub | 0.501 |
| Cl | 9.842 |
| T12 | 0.179 |
| H-ht | 0.719 |
| Dili | 0.982 |
| Roa | 0.769 |
| Fdamdd | 0.028 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.078 |
| Bcf | 0.818 |
| Igc50 | 2.55 |
| Lc50 | 3.921 |
| Lc50dm | 4.914 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.852 |
| Nr-aromatase | 0.649 |
| Nr-er | 0.638 |
| Nr-er-lbd | 0.453 |
| Nr-ppar-gamma | 0.927 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.345 |
| Sr-p53 | 0.877 |
| Vol | 440.254 |
| Dense | 1.075 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.572 |
| Synth | 2.612 |
| Fsp3 | 0.227 |
| Mce-18 | 52.815 |
| Natural product-likeness | -1.459 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |