| General Information | |
|---|---|
| ZINC ID | ZINC000084652898 |
| Molecular Weight (Da) | 625 |
| SMILES | CCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 |
| Molecular Formula | C32Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 169.291 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 42 |
| LogP | 7.716 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 79.26 |
| 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 | 1.198 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.96 |
| Xlogp3 | 7.47 |
| Wlogp | 7.16 |
| Mlogp | 5.51 |
| Silicos-it log p | 6.69 |
| Consensus log p | 6.36 |
| Esol log s | -8.17 |
| Esol solubility (mg/ml) | 0.00000426 |
| Esol solubility (mol/l) | 6.82E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.97 |
| Ali solubility (mg/ml) | 0.00000067 |
| Ali solubility (mol/l) | 1.08E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.77 |
| Silicos-it solubility (mg/ml) | 1.06E-09 |
| Silicos-it solubility (mol/l) | 1.69E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.083 |
| Logd | 5.203 |
| Logp | 6.587 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 5.40E-06 |
| Ppb | 0.9821 |
| Vdss | 0.823 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.116 |
| Cyp1a2-sub | 0.645 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.502 |
| Cl | 2.514 |
| T12 | 0.018 |
| H-ht | 0.601 |
| Dili | 0.945 |
| Roa | 0.798 |
| Fdamdd | 0.502 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.04 |
| Bcf | 1.913 |
| Igc50 | 5.047 |
| Lc50 | 5.955 |
| Lc50dm | 5.651 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.361 |
| Nr-er | 0.621 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.878 |
| Vol | 603.169 |
| Dense | 1.033 |
| Flex | 0.323 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.222 |
| Synth | 2.796 |
| Fsp3 | 0.281 |
| Mce-18 | 69.561 |
| Natural product-likeness | -1.445 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |