| General Information | |
|---|---|
| ZINC ID | ZINC000095573479 |
| Molecular Weight (Da) | 524 |
| SMILES | CC(C)NC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C26Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.822 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 36 |
| LogP | 5.642 |
| Activity (Ki) in nM | 2454.709 |
| Polar Surface Area (PSA) | 87.97 |
| 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 | 1.05 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.01 |
| Xlogp3 | 5.58 |
| Wlogp | 5.08 |
| Mlogp | 4.45 |
| Silicos-it log p | 3.72 |
| Consensus log p | 4.57 |
| Esol log s | -6.58 |
| Esol solubility (mg/ml) | 0.000139 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.0000339 |
| Ali solubility (mol/l) | 6.47E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.77 |
| Silicos-it solubility (mg/ml) | 0.00000089 |
| Silicos-it solubility (mol/l) | 1.70E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| 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 | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.265 |
| Logd | 4.425 |
| Logp | 4.643 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 4.45E-05 |
| Ppb | 0.9685 |
| Vdss | 1.07 |
| Fu | 0.0272 |
| Cyp1a2-inh | 0.564 |
| Cyp1a2-sub | 0.244 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.372 |
| Cl | 3.67 |
| T12 | 0.104 |
| H-ht | 0.836 |
| Dili | 0.966 |
| Roa | 0.397 |
| Fdamdd | 0.906 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.803 |
| Bcf | 1.69 |
| Igc50 | 4.146 |
| Lc50 | 4.993 |
| Lc50dm | 4.907 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.159 |
| Nr-er | 0.312 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.663 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.235 |
| Sr-hse | 0.276 |
| Sr-mmp | 0.743 |
| Sr-p53 | 0.867 |
| Vol | 502.658 |
| Dense | 1.041 |
| Flex | 0.241 |
| 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 | 0.362 |
| Synth | 2.586 |
| Fsp3 | 0.308 |
| Mce-18 | 64.235 |
| Natural product-likeness | -1.704 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |