| General Information | |
|---|---|
| ZINC ID | ZINC000066167078 |
| Molecular Weight (Da) | 475 |
| SMILES | CCCCCC[C@@H](C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C |
| Molecular Formula | C25Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.987 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 7.376 |
| Activity (Ki) in nM | 134.896 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.91359674 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.58 |
| Xlogp3 | 7.96 |
| Wlogp | 6.98 |
| Mlogp | 5.12 |
| Silicos-it log p | 6.52 |
| Consensus log p | 6.23 |
| Esol log s | -7.51 |
| Esol solubility (mg/ml) | 0.0000146 |
| Esol solubility (mol/l) | 3.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.9 |
| Ali solubility (mg/ml) | 0.00000059 |
| Ali solubility (mol/l) | 1.26E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 0.00000057 |
| Silicos-it solubility (mol/l) | 1.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.55 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| 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 | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.185 |
| Logd | 4.584 |
| Logp | 6.963 |
| F (20%) | 0.002 |
| F (30%) | 0.015 |
| Mdck | 7.90E-06 |
| Ppb | 0.9826 |
| Vdss | 2.166 |
| Fu | 0.0286 |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.958 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.916 |
| Cl | 4.947 |
| T12 | 0.11 |
| H-ht | 0.669 |
| Dili | 0.956 |
| Roa | 0.692 |
| Fdamdd | 0.888 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.296 |
| Bcf | 3.031 |
| Igc50 | 5.143 |
| Lc50 | 6.111 |
| Lc50dm | 5.558 |
| Nr-ar | 0.474 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.315 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.34 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.128 |
| Sr-are | 0.72 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.81 |
| Vol | 477.394 |
| Dense | 0.993 |
| Flex | 0.588 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.339 |
| Synth | 3.076 |
| Fsp3 | 0.44 |
| Mce-18 | 42 |
| Natural product-likeness | -1.356 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |