| General Information | |
|---|---|
| ZINC ID | ZINC000040895139 |
| Molecular Weight (Da) | 519 |
| SMILES | CN(C)C(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.758 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 6.475 |
| Activity (Ki) in nM | 13.4896 |
| Polar Surface Area (PSA) | 77.05 |
| 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 | 0.989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.21 |
| Xlogp3 | 6.13 |
| Wlogp | 6.55 |
| Mlogp | 4.77 |
| Silicos-it log p | 5.67 |
| Consensus log p | 5.47 |
| Esol log s | -7 |
| Esol solubility (mg/ml) | 0.0000517 |
| Esol solubility (mol/l) | 9.97E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.53 |
| Ali solubility (mg/ml) | 0.0000153 |
| Ali solubility (mol/l) | 2.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.35 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 4.49E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.696 |
| Logd | 4.294 |
| Logp | 5.186 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 94.23% |
| Vdss | 0.921 |
| Fu | 2.18% |
| Cyp1a2-inh | 0.284 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.18 |
| Cl | 6.618 |
| T12 | 0.016 |
| H-ht | 0.49 |
| Dili | 0.985 |
| Roa | 0.212 |
| Fdamdd | 0.045 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.624 |
| Bcf | 2.282 |
| Igc50 | 4.7 |
| Lc50 | 5.961 |
| Lc50dm | 4.805 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.457 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.863 |
| Nr-er-lbd | 0.58 |
| Nr-ppar-gamma | 0.838 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.133 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.929 |
| Vol | 478.631 |
| Dense | 1.08 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.306 |
| Synth | 2.773 |
| Fsp3 | 0.25 |
| Mce-18 | 28 |
| Natural product-likeness | -1.448 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |