| General Information | |
|---|---|
| ZINC ID | ZINC000299825987 |
| Molecular Weight (Da) | 556 |
| SMILES | Cc1c(C(=O)NCCCCNC(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.296 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 7.148 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 1.06617379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.89 |
| Xlogp3 | 7.1 |
| Wlogp | 6.75 |
| Mlogp | 5.03 |
| Silicos-it log p | 6.86 |
| Consensus log p | 6.13 |
| Esol log s | -7.49 |
| Esol solubility (mg/ml) | 0.0000178 |
| Esol solubility (mol/l) | 3.21E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.0000017 |
| Ali solubility (mol/l) | 3.05E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.57 |
| Silicos-it solubility (mg/ml) | 1.49E-09 |
| Silicos-it solubility (mol/l) | 2.69E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.328 |
| Logd | 4.506 |
| Logp | 6.006 |
| F (20%) | 0.001 |
| F (30%) | 0.23 |
| Mdck | - |
| Ppb | 99.44% |
| Vdss | 1.856 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.212 |
| Cyp1a2-sub | 0.147 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.084 |
| Cl | 4.913 |
| T12 | 0.06 |
| H-ht | 0.483 |
| Dili | 0.964 |
| Roa | 0.31 |
| Fdamdd | 0.481 |
| Skinsen | 0.155 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.031 |
| Bcf | 2.247 |
| Igc50 | 5.204 |
| Lc50 | 5.91 |
| Lc50dm | 5.841 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.804 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.6 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.772 |
| Sr-hse | 0.078 |
| Sr-mmp | 0.861 |
| Sr-p53 | 0.944 |
| Vol | 531.545 |
| Dense | 1.042 |
| Flex | 0.44 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.224 |
| Synth | 2.32 |
| Fsp3 | 0.179 |
| Mce-18 | 24 |
| Natural product-likeness | -1.201 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |