| General Information | |
|---|---|
| ZINC ID | ZINC000066258600 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C |
| Molecular Formula | C22Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.769 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 6.433 |
| Activity (Ki) in nM | 257.04 |
| 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 | 1.04655087 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.63 |
| Xlogp3 | 6.73 |
| Wlogp | 5.98 |
| Mlogp | 4.51 |
| Silicos-it log p | 5.21 |
| Consensus log p | 5.41 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 0.000132 |
| Esol solubility (mol/l) | 0.0000003 |
| Esol class | Poorly sol |
| Ali log s | -7.62 |
| Ali solubility (mg/ml) | 0.0000103 |
| Ali solubility (mol/l) | 2.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.16 |
| Silicos-it solubility (mg/ml) | 0.00000303 |
| Silicos-it solubility (mol/l) | 6.98E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.537 |
| Logd | 4.441 |
| Logp | 6.239 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.32E-05 |
| Ppb | 0.9869 |
| Vdss | 1.372 |
| Fu | 0.0233 |
| Cyp1a2-inh | 0.488 |
| Cyp1a2-sub | 0.642 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.488 |
| Cl | 3.916 |
| T12 | 0.093 |
| H-ht | 0.302 |
| Dili | 0.962 |
| Roa | 0.057 |
| Fdamdd | 0.742 |
| Skinsen | 0.293 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.054 |
| Bcf | 2.271 |
| Igc50 | 4.939 |
| Lc50 | 5.728 |
| Lc50dm | 4.887 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.677 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.214 |
| Sr-are | 0.853 |
| Sr-atad5 | 0.39 |
| Sr-hse | 0.418 |
| Sr-mmp | 0.857 |
| Sr-p53 | 0.898 |
| Vol | 425.506 |
| Dense | 1.016 |
| Flex | 0.588 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.422 |
| Synth | 2.509 |
| Fsp3 | 0.364 |
| Mce-18 | 18 |
| Natural product-likeness | -1.595 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |