| General Information | |
|---|---|
| ZINC ID | ZINC000049757012 |
| Molecular Weight (Da) | 550 |
| SMILES | N=C(Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO |
| Molecular Formula | C27Cl2N7O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.678 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 4.291 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 120.02 |
| 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 | 1.051 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.22 |
| Ilogp | 0.37 |
| Xlogp3 | 3.97 |
| Wlogp | 4.77 |
| Mlogp | 3.37 |
| Silicos-it log p | 3.88 |
| Consensus log p | 3.27 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.00117 |
| Esol solubility (mol/l) | 0.00000212 |
| Esol class | Moderately |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000354 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.0000013 |
| Silicos-it solubility (mol/l) | 2.36E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.84 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.553 |
| Logd | 2.728 |
| Logp | 2.671 |
| F (20%) | 0.001 |
| F (30%) | 0.048 |
| Mdck | - |
| Ppb | 90.66% |
| Vdss | 0.942 |
| Fu | 11.65% |
| Cyp1a2-inh | 0.263 |
| Cyp1a2-sub | 0.084 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.068 |
| Cl | 0.903 |
| T12 | 0.099 |
| H-ht | 0.872 |
| Dili | 0.962 |
| Roa | 0.956 |
| Fdamdd | 0.489 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.654 |
| Bcf | 1.194 |
| Igc50 | 3.47 |
| Lc50 | 4.355 |
| Lc50dm | 4.969 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.545 |
| Nr-aromatase | 0.672 |
| Nr-er | 0.567 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.485 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.291 |
| Sr-p53 | 0.605 |
| Vol | 523.472 |
| Dense | 1.049 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.152 |
| Synth | 2.856 |
| Fsp3 | 0.222 |
| Mce-18 | 64.485 |
| Natural product-likeness | -1.411 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |