| General Information | |
|---|---|
| ZINC ID | ZINC000095574542 |
| Molecular Weight (Da) | 524 |
| SMILES | CCCNC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C26Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.928 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 5.789 |
| Activity (Ki) in nM | 151.356 |
| 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 | 0.884 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.88 |
| Xlogp3 | 5.68 |
| Wlogp | 5.09 |
| Mlogp | 4.45 |
| Silicos-it log p | 3.89 |
| Consensus log p | 4.6 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 0.00014 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000267 |
| Ali solubility (mol/l) | 0.00000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.14 |
| Silicos-it solubility (mg/ml) | 0.00000037 |
| Silicos-it solubility (mol/l) | 7.19E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 3 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.093 |
| Logd | 4.31 |
| Logp | 4.716 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | 3.44E-05 |
| Ppb | 0.9618 |
| Vdss | 1.089 |
| Fu | 0.0327 |
| Cyp1a2-inh | 0.6 |
| Cyp1a2-sub | 0.245 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.245 |
| Cl | 4.091 |
| T12 | 0.102 |
| H-ht | 0.821 |
| Dili | 0.971 |
| Roa | 0.705 |
| Fdamdd | 0.935 |
| Skinsen | 0.122 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.673 |
| Bcf | 1.297 |
| Igc50 | 4.428 |
| Lc50 | 5.304 |
| Lc50dm | 4.627 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.91 |
| Nr-aromatase | 0.328 |
| Nr-er | 0.396 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.649 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.642 |
| Sr-hse | 0.33 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.883 |
| Vol | 502.658 |
| Dense | 1.041 |
| Flex | 0.276 |
| 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 | 0.35 |
| Synth | 2.567 |
| Fsp3 | 0.308 |
| Mce-18 | 61.941 |
| Natural product-likeness | -1.777 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |