| General Information | |
|---|---|
| ZINC ID | ZINC000049757503 |
| Molecular Weight (Da) | 578 |
| SMILES | NC(=O)Cc1c(C(=O)N2CCC(C(=O)O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C29Cl2N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.972 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| LogP | 4.513 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 131.41 |
| 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 | 1.08 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 2.82 |
| Xlogp3 | 3.88 |
| Wlogp | 4.15 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.31 |
| Consensus log p | 3.61 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000986 |
| Esol solubility (mol/l) | 0.00000171 |
| Esol class | Moderately |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 0.000266 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.58 |
| Silicos-it solubility (mg/ml) | 0.00000153 |
| Silicos-it solubility (mol/l) | 2.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.07 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.543 |
| Logd | 2.318 |
| Logp | 2.751 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 95.17% |
| Vdss | 0.718 |
| Fu | 4.25% |
| Cyp1a2-inh | 0.077 |
| Cyp1a2-sub | 0.097 |
| Cyp2c19-inh | 0.232 |
| Cyp2c19-sub | 0.066 |
| Cl | 1.065 |
| T12 | 0.238 |
| H-ht | 0.349 |
| Dili | 0.976 |
| Roa | 0.93 |
| Fdamdd | 0.857 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.098 |
| Bcf | 0.264 |
| Igc50 | 2.927 |
| Lc50 | 3.597 |
| Lc50dm | 4.482 |
| Nr-ar | 0.053 |
| Nr-ar-lbd | 0.23 |
| Nr-ahr | 0.309 |
| Nr-aromatase | 0.084 |
| Nr-er | 0.684 |
| Nr-er-lbd | 0.521 |
| Nr-ppar-gamma | 0.974 |
| Sr-are | 0.708 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.805 |
| Vol | 551.014 |
| Dense | 1.047 |
| Flex | 0.25 |
| 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 | 0.332 |
| Synth | 2.888 |
| Fsp3 | 0.207 |
| Mce-18 | 70.857 |
| Natural product-likeness | -1.09 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |