| General Information | |
|---|---|
| ZINC ID | ZINC000084654020 |
| Molecular Weight (Da) | 549 |
| SMILES | CCCNC(=O)N1CCC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)C1 |
| Molecular Formula | C26Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.965 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 7.124 |
| Activity (Ki) in nM | 134.896 |
| 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 | 0.96626448 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.98 |
| Xlogp3 | 6.19 |
| Wlogp | 5.74 |
| Mlogp | 4.6 |
| Silicos-it log p | 5.14 |
| Consensus log p | 5.33 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000694 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.0000126 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.13 |
| Silicos-it solubility (mg/ml) | 0.0000004 |
| Silicos-it solubility (mol/l) | 7.35E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.896 |
| Logd | 4.674 |
| Logp | 5.986 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.62% |
| Vdss | 1.269 |
| Fu | 2.60% |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.787 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.405 |
| Cl | 3.622 |
| T12 | 0.039 |
| H-ht | 0.895 |
| Dili | 0.969 |
| Roa | 0.658 |
| Fdamdd | 0.675 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.077 |
| Bcf | 1.96 |
| Igc50 | 4.55 |
| Lc50 | 5.778 |
| Lc50dm | 5.608 |
| Nr-ar | 0.085 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.91 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.672 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.703 |
| Sr-are | 0.852 |
| Sr-atad5 | 0.23 |
| Sr-hse | 0.427 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.94 |
| Vol | 515.859 |
| Dense | 1.061 |
| Flex | 0.36 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.389 |
| Synth | 2.958 |
| Fsp3 | 0.346 |
| Mce-18 | 82.143 |
| Natural product-likeness | -1.762 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |