| General Information | |
|---|---|
| ZINC ID | ZINC000045284851 |
| Molecular Weight (Da) | 467 |
| SMILES | Cc1c(C(=O)N[C@@H](C)c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C |
| Molecular Formula | C25Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.923 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.262 |
| Activity (Ki) in nM | 5.754 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.092 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.72 |
| Xlogp3 | 6.55 |
| Wlogp | 6.06 |
| Mlogp | 4.9 |
| Silicos-it log p | 5.58 |
| Consensus log p | 5.36 |
| Esol log s | -6.98 |
| Esol solubility (mg/ml) | 0.0000493 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.44 |
| Ali solubility (mg/ml) | 0.0000171 |
| Ali solubility (mol/l) | 3.66E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 0.00000043 |
| Silicos-it solubility (mol/l) | 9.27E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| 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 | 2 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.244 |
| Logd | 3.478 |
| Logp | 5.713 |
| F (20%) | 0.002 |
| F (30%) | 0 |
| Mdck | 1.07E-05 |
| Ppb | 0.9838 |
| Vdss | 0.446 |
| Fu | 0.0204 |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.829 |
| Cl | 4.38 |
| T12 | 0.141 |
| H-ht | 0.656 |
| Dili | 0.972 |
| Roa | 0.515 |
| Fdamdd | 0.967 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.779 |
| Bcf | 3.126 |
| Igc50 | 5.035 |
| Lc50 | 6.523 |
| Lc50dm | 6.075 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.637 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.857 |
| Nr-er-lbd | 0.172 |
| Nr-ppar-gamma | 0.534 |
| Sr-are | 0.869 |
| Sr-atad5 | 0.616 |
| Sr-hse | 0.071 |
| Sr-mmp | 0.773 |
| Sr-p53 | 0.891 |
| Vol | 460.929 |
| Dense | 1.011 |
| Flex | 0.261 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.37 |
| Synth | 2.926 |
| Fsp3 | 0.2 |
| Mce-18 | 50 |
| Natural product-likeness | -1.739 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |