| General Information | |
|---|---|
| ZINC ID | ZINC000013559267 |
| Molecular Weight (Da) | 451 |
| SMILES | CNC(=NC(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C24Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.069 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.668 |
| Activity (Ki) in nM | 1.9953 |
| Polar Surface Area (PSA) | 57.06 |
| 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 | 0.842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.19 |
| Xlogp3 | 6.22 |
| Wlogp | 4.45 |
| Mlogp | 4.57 |
| Silicos-it log p | 5.68 |
| Consensus log p | 5.02 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000116 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 0.0000282 |
| Ali solubility (mol/l) | 6.25E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.99 |
| Silicos-it solubility (mg/ml) | 0.00000046 |
| Silicos-it solubility (mol/l) | 1.03E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.297 |
| Logd | 4.347 |
| Logp | 5.267 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.31% |
| Vdss | 1.541 |
| Fu | 3.66% |
| Cyp1a2-inh | 0.34 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.37 |
| Cl | 1.714 |
| T12 | 0.049 |
| H-ht | 0.64 |
| Dili | 0.974 |
| Roa | 0.333 |
| Fdamdd | 0.442 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.865 |
| Bcf | 2.129 |
| Igc50 | 5.062 |
| Lc50 | 6.783 |
| Lc50dm | 6.758 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.807 |
| Nr-aromatase | 0.868 |
| Nr-er | 0.915 |
| Nr-er-lbd | 0.662 |
| Nr-ppar-gamma | 0.917 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.477 |
| Sr-hse | 0.18 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.92 |
| Vol | 440.996 |
| Dense | 1.021 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.439 |
| Synth | 2.95 |
| Fsp3 | 0.125 |
| Mce-18 | 69.259 |
| Natural product-likeness | -0.77 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |