| General Information | |
|---|---|
| ZINC ID | ZINC000049762217 |
| Molecular Weight (Da) | 568 |
| SMILES | NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl2F1N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.437 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 39 |
| LogP | 4.066 |
| Activity (Ki) in nM | 2.0893 |
| Polar Surface Area (PSA) | 114.34 |
| 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 | 1.137 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.43 |
| Xlogp3 | 3.64 |
| Wlogp | 4.46 |
| Mlogp | 3.08 |
| Silicos-it log p | 4.79 |
| Consensus log p | 3.88 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.00133 |
| Esol solubility (mol/l) | 0.00000233 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 0.00106 |
| Ali solubility (mol/l) | 0.00000186 |
| Ali class | Moderately |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 0.00000068 |
| Silicos-it solubility (mol/l) | 1.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.18 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.389 |
| Logd | 2.926 |
| Logp | 2.779 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 94.29% |
| Vdss | 1.019 |
| Fu | 6.42% |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.387 |
| Cyp2c19-inh | 0.785 |
| Cyp2c19-sub | 0.073 |
| Cl | 2.381 |
| T12 | 0.041 |
| H-ht | 0.615 |
| Dili | 0.961 |
| Roa | 0.95 |
| Fdamdd | 0.73 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.388 |
| Bcf | 1.758 |
| Igc50 | 3.371 |
| Lc50 | 4.343 |
| Lc50dm | 5.141 |
| Nr-ar | 0.306 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.272 |
| Nr-aromatase | 0.677 |
| Nr-er | 0.436 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.865 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.429 |
| Sr-p53 | 0.723 |
| Vol | 533.632 |
| Dense | 1.063 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.355 |
| Synth | 2.869 |
| Fsp3 | 0.214 |
| Mce-18 | 71.118 |
| Natural product-likeness | -1.329 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |