| General Information | |
|---|---|
| ZINC ID | ZINC000049762215 |
| Molecular Weight (Da) | 550 |
| SMILES | NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.221 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 38 |
| LogP | 3.86 |
| Activity (Ki) in nM | 1.9055 |
| 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 | 1.08 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.22 |
| Xlogp3 | 3.54 |
| Wlogp | 3.9 |
| Mlogp | 2.71 |
| Silicos-it log p | 4.36 |
| Consensus log p | 3.55 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.00187 |
| Esol solubility (mol/l) | 0.0000034 |
| Esol class | Moderately |
| Ali log s | -5.63 |
| Ali solubility (mg/ml) | 0.0013 |
| Ali solubility (mol/l) | 0.00000237 |
| Ali class | Moderately |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.00000119 |
| Silicos-it solubility (mol/l) | 2.17E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.14 |
| 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 | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.248 |
| Logd | 2.774 |
| Logp | 2.557 |
| F (20%) | 0.001 |
| F (30%) | 0.046 |
| Mdck | - |
| Ppb | 93.08% |
| Vdss | 1.056 |
| Fu | 7.41% |
| Cyp1a2-inh | 0.192 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.103 |
| Cl | 1.711 |
| T12 | 0.082 |
| H-ht | 0.729 |
| Dili | 0.967 |
| Roa | 0.965 |
| Fdamdd | 0.551 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.282 |
| Bcf | 1.212 |
| Igc50 | 3.24 |
| Lc50 | 3.924 |
| Lc50dm | 5.07 |
| Nr-ar | 0.177 |
| Nr-ar-lbd | 0.054 |
| Nr-ahr | 0.335 |
| Nr-aromatase | 0.655 |
| Nr-er | 0.553 |
| Nr-er-lbd | 0.091 |
| Nr-ppar-gamma | 0.846 |
| Sr-are | 0.751 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.431 |
| Sr-p53 | 0.826 |
| Vol | 527.564 |
| Dense | 1.041 |
| 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 | 0.37 |
| Synth | 2.775 |
| Fsp3 | 0.214 |
| Mce-18 | 68.824 |
| Natural product-likeness | -1.229 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |