| General Information | |
|---|---|
| ZINC ID | ZINC000096937555 |
| Molecular Weight (Da) | 535 |
| SMILES | O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C1CCCC1 |
| Molecular Formula | C28Cl2N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.684 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 37 |
| LogP | 6.201 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 75.94 |
| 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 | 1.025 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.63 |
| Xlogp3 | 6.49 |
| Wlogp | 5.68 |
| Mlogp | 4.82 |
| Silicos-it log p | 4.75 |
| Consensus log p | 5.28 |
| Esol log s | -7.27 |
| Esol solubility (mg/ml) | 0.0000286 |
| Esol solubility (mol/l) | 5.34E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.88 |
| Ali solubility (mg/ml) | 0.00000705 |
| Ali solubility (mol/l) | 1.32E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.04 |
| Silicos-it solubility (mg/ml) | 0.00000049 |
| Silicos-it solubility (mol/l) | 9.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.43 |
| Logd | 4.478 |
| Logp | 5.534 |
| F (20%) | 0.003 |
| F (30%) | 0.275 |
| Mdck | 1.54E-05 |
| Ppb | 0.9671 |
| Vdss | 2.313 |
| Fu | 0.0263 |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.65 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.124 |
| Cl | 3.363 |
| T12 | 0.065 |
| H-ht | 0.888 |
| Dili | 0.958 |
| Roa | 0.978 |
| Fdamdd | 0.926 |
| Skinsen | 0.409 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.624 |
| Bcf | 1.813 |
| Igc50 | 4.782 |
| Lc50 | 5.269 |
| Lc50dm | 5.294 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.816 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.558 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.619 |
| Sr-hse | 0.786 |
| Sr-mmp | 0.737 |
| Sr-p53 | 0.933 |
| Vol | 517.697 |
| Dense | 1.032 |
| Flex | 0.176 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.336 |
| Synth | 2.572 |
| Fsp3 | 0.357 |
| Mce-18 | 78.316 |
| Natural product-likeness | -1.619 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |