| General Information | |
|---|---|
| ZINC ID | ZINC000045337063 |
| Molecular Weight (Da) | 482 |
| SMILES | N#CCc1c(C(=O)NCCN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl2N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.192 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 5.468 |
| Activity (Ki) in nM | 1122.02 |
| Polar Surface Area (PSA) | 73.95 |
| 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 | 0.91432482 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.43 |
| Xlogp3 | 4.96 |
| Wlogp | 4.75 |
| Mlogp | 3.52 |
| Silicos-it log p | 5.13 |
| Consensus log p | 4.56 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000749 |
| Esol solubility (mol/l) | 0.00000155 |
| Esol class | Moderately |
| Ali log s | -6.25 |
| Ali solubility (mg/ml) | 0.000271 |
| Ali solubility (mol/l) | 0.00000056 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.00000138 |
| Silicos-it solubility (mol/l) | 2.87E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.171 |
| Logd | 4.238 |
| Logp | 4.561 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 93.89% |
| Vdss | 2.647 |
| Fu | 5.51% |
| Cyp1a2-inh | 0.311 |
| Cyp1a2-sub | 0.892 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.138 |
| Cl | 8.064 |
| T12 | 0.045 |
| H-ht | 0.45 |
| Dili | 0.94 |
| Roa | 0.701 |
| Fdamdd | 0.877 |
| Skinsen | 0.157 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.952 |
| Bcf | 1.225 |
| Igc50 | 4.446 |
| Lc50 | 6.132 |
| Lc50dm | 5.354 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.062 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.613 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.283 |
| Sr-are | 0.715 |
| Sr-atad5 | 0.222 |
| Sr-hse | 0.253 |
| Sr-mmp | 0.272 |
| Sr-p53 | 0.922 |
| Vol | 471.925 |
| Dense | 1.02 |
| Flex | 0.32 |
| 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 | 0.507 |
| Synth | 2.493 |
| Fsp3 | 0.32 |
| Mce-18 | 50.667 |
| Natural product-likeness | -1.67 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |