| General Information | |
|---|---|
| ZINC ID | ZINC000066259246 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C |
| Molecular Formula | C21Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.765 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.63 |
| Activity (Ki) in nM | 123.027 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 1.03152585 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.34 |
| Xlogp3 | 5.91 |
| Wlogp | 5.42 |
| Mlogp | 4.29 |
| Silicos-it log p | 5.07 |
| Consensus log p | 5.01 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000315 |
| Esol solubility (mol/l) | 0.00000075 |
| Esol class | Poorly sol |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.0000707 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.73 |
| Silicos-it solubility (mg/ml) | 0.00000781 |
| Silicos-it solubility (mol/l) | 1.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.612 |
| Logd | 3.812 |
| Logp | 5.255 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.28% |
| Vdss | 0.841 |
| Fu | 2.70% |
| Cyp1a2-inh | 0.291 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.921 |
| Cl | 6.031 |
| T12 | 0.319 |
| H-ht | 0.348 |
| Dili | 0.933 |
| Roa | 0.354 |
| Fdamdd | 0.792 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.316 |
| Bcf | 2.483 |
| Igc50 | 4.773 |
| Lc50 | 5.786 |
| Lc50dm | 5.464 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.755 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.525 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.753 |
| Sr-atad5 | 0.387 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.362 |
| Sr-p53 | 0.837 |
| Vol | 408.211 |
| Dense | 1.024 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.542 |
| Synth | 2.54 |
| Fsp3 | 0.333 |
| Mce-18 | 20 |
| Natural product-likeness | -1.695 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |