| General Information | |
|---|---|
| ZINC ID | ZINC000066259941 |
| Molecular Weight (Da) | 447 |
| SMILES | CCCCCC[C@@H](C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C |
| Molecular Formula | C23Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.187 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 6.811 |
| Activity (Ki) in nM | 239.883 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89509135 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.82 |
| Xlogp3 | 7.16 |
| Wlogp | 6.37 |
| Mlogp | 4.71 |
| Silicos-it log p | 5.44 |
| Consensus log p | 5.7 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.0000619 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.07 |
| Ali solubility (mg/ml) | 0.00000381 |
| Ali solubility (mol/l) | 8.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.17 |
| Silicos-it solubility (mg/ml) | 0.000003 |
| Silicos-it solubility (mol/l) | 6.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.201 |
| Logd | 4.948 |
| Logp | 6.767 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 1.16E-05 |
| Ppb | 0.9875 |
| Vdss | 2.661 |
| Fu | 0.0261 |
| Cyp1a2-inh | 0.393 |
| Cyp1a2-sub | 0.667 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.507 |
| Cl | 2.637 |
| T12 | 0.065 |
| H-ht | 0.653 |
| Dili | 0.976 |
| Roa | 0.086 |
| Fdamdd | 0.84 |
| Skinsen | 0.212 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.031 |
| Bcf | 2.701 |
| Igc50 | 4.856 |
| Lc50 | 5.668 |
| Lc50dm | 4.737 |
| Nr-ar | 0.233 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.826 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.34 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.544 |
| Sr-are | 0.688 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.87 |
| Vol | 442.802 |
| Dense | 1.008 |
| Flex | 0.588 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.388 |
| Synth | 3.02 |
| Fsp3 | 0.391 |
| Mce-18 | 38 |
| Natural product-likeness | -1.507 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |