| General Information | |
|---|---|
| ZINC ID | ZINC000299837404 |
| Molecular Weight (Da) | 451 |
| SMILES | CCCCN(CCCC)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C26Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.953 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 8.29 |
| Activity (Ki) in nM | 691.831 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 1.10775208 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.09 |
| Xlogp3 | 6.66 |
| Wlogp | 7.07 |
| Mlogp | 4.78 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.63 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000158 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.66 |
| Ali solubility (mg/ml) | 0.00000976 |
| Ali solubility (mol/l) | 2.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.14 |
| Silicos-it solubility (mg/ml) | 3.26E-08 |
| Silicos-it solubility (mol/l) | 7.23E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.375 |
| Logd | 5.25 |
| Logp | 7.528 |
| F (20%) | 0.04 |
| F (30%) | 0.92 |
| Mdck | - |
| Ppb | 100.14% |
| Vdss | 1.901 |
| Fu | 0.55% |
| Cyp1a2-inh | 0.38 |
| Cyp1a2-sub | 0.34 |
| Cyp2c19-inh | 0.772 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.348 |
| T12 | 0.077 |
| H-ht | 0.115 |
| Dili | 0.928 |
| Roa | 0.234 |
| Fdamdd | 0.272 |
| Skinsen | 0.735 |
| Ec | 0.003 |
| Ei | 0.11 |
| Respiratory | 0.809 |
| Bcf | 2.329 |
| Igc50 | 5.346 |
| Lc50 | 6.03 |
| Lc50dm | 6.897 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.95 |
| Nr-aromatase | 0.355 |
| Nr-er | 0.76 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.394 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.599 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.921 |
| Sr-p53 | 0.773 |
| Vol | 474.206 |
| Dense | 0.949 |
| Flex | 0.632 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.337 |
| Synth | 2.236 |
| Fsp3 | 0.308 |
| Mce-18 | 17 |
| Natural product-likeness | -1.497 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |