| General Information | |
|---|---|
| ZINC ID | ZINC000064527939 |
| Molecular Weight (Da) | 467 |
| SMILES | Cc1c(C(=O)NCCNCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.895 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.423 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 84.97 |
| 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 | 0.99165111 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.11 |
| Xlogp3 | 4.04 |
| Wlogp | 4.09 |
| Mlogp | 3.25 |
| Silicos-it log p | 4.59 |
| Consensus log p | 4.02 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00367 |
| Esol solubility (mol/l) | 0.00000786 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00138 |
| Ali solubility (mol/l) | 0.00000297 |
| Ali class | Moderately |
| Silicos-it logsw | -8.85 |
| Silicos-it solubility (mg/ml) | 0.00000065 |
| Silicos-it solubility (mol/l) | 1.41E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.937 |
| Logd | 3.019 |
| Logp | 3.714 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 87.79% |
| Vdss | 2.481 |
| Fu | 7.21% |
| Cyp1a2-inh | 0.703 |
| Cyp1a2-sub | 0.748 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.503 |
| Cl | 7.258 |
| T12 | 0.081 |
| H-ht | 0.414 |
| Dili | 0.933 |
| Roa | 0.393 |
| Fdamdd | 0.76 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.444 |
| Bcf | 1.925 |
| Igc50 | 4.641 |
| Lc50 | 6.107 |
| Lc50dm | 6.42 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.846 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.77 |
| Sr-atad5 | 0.099 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.28 |
| Sr-p53 | 0.878 |
| Vol | 431.782 |
| Dense | 1.077 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.437 |
| Synth | 2.413 |
| Fsp3 | 0.238 |
| Mce-18 | 19 |
| Natural product-likeness | -1.273 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |