| General Information | |
|---|---|
| ZINC ID | ZINC000064526882 |
| Molecular Weight (Da) | 551 |
| SMILES | Cc1c(C(=O)NCCCCCNCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 151.115 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 36 |
| LogP | 6.62 |
| Activity (Ki) in nM | 229.087 |
| 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 | 1.09641087 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.95 |
| Xlogp3 | 6.18 |
| Wlogp | 6.43 |
| Mlogp | 4.45 |
| Silicos-it log p | 7.04 |
| Consensus log p | 5.81 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000171 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.75 |
| Ali solubility (mg/ml) | 0.00000983 |
| Ali solubility (mol/l) | 1.78E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.18 |
| Silicos-it solubility (mg/ml) | 3.63E-09 |
| Silicos-it solubility (mol/l) | 6.59E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.919 |
| Logd | 3.545 |
| Logp | 5.524 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 92.91% |
| Vdss | 2.529 |
| Fu | 5.58% |
| Cyp1a2-inh | 0.263 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.475 |
| Cl | 7.074 |
| T12 | 0.025 |
| H-ht | 0.459 |
| Dili | 0.948 |
| Roa | 0.413 |
| Fdamdd | 0.521 |
| Skinsen | 0.583 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.447 |
| Bcf | 2.099 |
| Igc50 | 5.352 |
| Lc50 | 6.45 |
| Lc50dm | 6.571 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.53 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.295 |
| Sr-hse | 0.262 |
| Sr-mmp | 0.723 |
| Sr-p53 | 0.904 |
| Vol | 535.558 |
| Dense | 1.025 |
| Flex | 0.833 |
| 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 | 0.202 |
| Synth | 2.517 |
| Fsp3 | 0.407 |
| Mce-18 | 19 |
| Natural product-likeness | -0.959 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |