| General Information | |
|---|---|
| ZINC ID | ZINC000049771276 |
| Molecular Weight (Da) | 534 |
| SMILES | N=C(N)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.322 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 4.078 |
| Activity (Ki) in nM | 0.5888 |
| Polar Surface Area (PSA) | 113.78 |
| 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 | 1.042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.08 |
| Xlogp3 | 4.06 |
| Wlogp | 4.75 |
| Mlogp | 3.33 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.93 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.00104 |
| Esol solubility (mol/l) | 0.00000195 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.000375 |
| Ali solubility (mol/l) | 0.0000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.81 |
| Silicos-it solubility (mg/ml) | 0.00000082 |
| Silicos-it solubility (mol/l) | 1.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.76 |
| Logd | 2.028 |
| Logp | 2.177 |
| F (20%) | 0.02 |
| F (30%) | 0.881 |
| Mdck | - |
| Ppb | 86.35% |
| Vdss | 1.01 |
| Fu | 16.95% |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.253 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.12 |
| Cl | 0.928 |
| T12 | 0.187 |
| H-ht | 0.866 |
| Dili | 0.958 |
| Roa | 0.959 |
| Fdamdd | 0.415 |
| Skinsen | 0.134 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.719 |
| Bcf | 1.11 |
| Igc50 | 3.549 |
| Lc50 | 4.244 |
| Lc50dm | 4.973 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.381 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.482 |
| Nr-er-lbd | 0.346 |
| Nr-ppar-gamma | 0.788 |
| Sr-are | 0.802 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.301 |
| Sr-p53 | 0.788 |
| Vol | 514.681 |
| Dense | 1.036 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.263 |
| Synth | 2.822 |
| Fsp3 | 0.222 |
| Mce-18 | 64.485 |
| Natural product-likeness | -1.33 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |