| General Information | |
|---|---|
| ZINC ID | ZINC000045299881 |
| Molecular Weight (Da) | 504 |
| SMILES | COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3cccc3)c2C)cc1Cl |
| Molecular Formula | C24Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.728 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.289 |
| Activity (Ki) in nM | 2884.032 |
| Polar Surface Area (PSA) | 61.08 |
| 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 | 0.90502309 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.73 |
| Xlogp3 | 6.41 |
| Wlogp | 5.91 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.41 |
| Consensus log p | 5.42 |
| Esol log s | -6.97 |
| Esol solubility (mg/ml) | 0.0000543 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 0.0000165 |
| Ali solubility (mol/l) | 3.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.34 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 4.61E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | 3 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.478 |
| Logd | 4.355 |
| Logp | 5.568 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.16E-05 |
| Ppb | 0.9917 |
| Vdss | 0.505 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.553 |
| Cyp1a2-sub | 0.895 |
| Cyp2c19-inh | 0.968 |
| Cyp2c19-sub | 0.475 |
| Cl | 5.825 |
| T12 | 0.15 |
| H-ht | 0.343 |
| Dili | 0.956 |
| Roa | 0.082 |
| Fdamdd | 0.92 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.016 |
| Bcf | 2.925 |
| Igc50 | 4.798 |
| Lc50 | 5.796 |
| Lc50dm | 5.386 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.668 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.276 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.816 |
| Sr-hse | 0.1 |
| Sr-mmp | 0.708 |
| Sr-p53 | 0.922 |
| Vol | 467.634 |
| Dense | 1.074 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.341 |
| Synth | 2.566 |
| Fsp3 | 0.167 |
| Mce-18 | 24 |
| Natural product-likeness | -1.555 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |