| General Information | |
|---|---|
| ZINC ID | ZINC000299831557 |
| Molecular Weight (Da) | 542 |
| SMILES | Cc1c(C(=O)NCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.067 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 36 |
| LogP | 7.477 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 58.95 |
| 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 | 1.15846288 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 5.35 |
| Xlogp3 | 7.19 |
| Wlogp | 6.96 |
| Mlogp | 5.24 |
| Silicos-it log p | 7.3 |
| Consensus log p | 6.41 |
| Esol log s | -7.48 |
| Esol solubility (mg/ml) | 0.0000181 |
| Esol solubility (mol/l) | 3.34E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.25 |
| Ali solubility (mg/ml) | 0.00000305 |
| Ali solubility (mol/l) | 5.62E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.04 |
| Silicos-it solubility (mg/ml) | 4.90E-10 |
| Silicos-it solubility (mol/l) | 9.04E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.385 |
| Logd | 4.481 |
| Logp | 6.181 |
| F (20%) | 0.002 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 97.14% |
| Vdss | 2.453 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.368 |
| Cyp1a2-sub | 0.605 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.206 |
| Cl | 6.712 |
| T12 | 0.034 |
| H-ht | 0.718 |
| Dili | 0.95 |
| Roa | 0.258 |
| Fdamdd | 0.731 |
| Skinsen | 0.107 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.166 |
| Bcf | 3.053 |
| Igc50 | 5.346 |
| Lc50 | 6.595 |
| Lc50dm | 6.514 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.911 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.753 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.528 |
| Sr-hse | 0.063 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.84 |
| Vol | 525.391 |
| Dense | 1.028 |
| Flex | 0.458 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.21 |
| Synth | 2.338 |
| Fsp3 | 0.214 |
| Mce-18 | 23 |
| Natural product-likeness | -1.272 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |