| General Information | |
|---|---|
| ZINC ID | ZINC000014975658 |
| Molecular Weight (Da) | 384 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1 |
| Molecular Formula | C20Cl1N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.024 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.104 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 55.09 |
| 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 | 0.90831446 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.79 |
| Xlogp3 | 4.3 |
| Wlogp | 3.37 |
| Mlogp | 3.59 |
| Silicos-it log p | 2.26 |
| Consensus log p | 3.47 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 0.00352 |
| Esol solubility (mol/l) | 0.00000917 |
| Esol class | Moderately |
| Ali log s | -5.17 |
| Ali solubility (mg/ml) | 0.00259 |
| Ali solubility (mol/l) | 0.00000676 |
| Ali class | Moderately |
| Silicos-it logsw | -5.49 |
| Silicos-it solubility (mg/ml) | 0.00124 |
| Silicos-it solubility (mol/l) | 0.00000322 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.163 |
| Logd | 3.299 |
| Logp | 3.286 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 97.01% |
| Vdss | 0.829 |
| Fu | 3.86% |
| Cyp1a2-inh | 0.314 |
| Cyp1a2-sub | 0.73 |
| Cyp2c19-inh | 0.789 |
| Cyp2c19-sub | 0.829 |
| Cl | 3.978 |
| T12 | 0.188 |
| H-ht | 0.62 |
| Dili | 0.964 |
| Roa | 0.512 |
| Fdamdd | 0.355 |
| Skinsen | 0.156 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.679 |
| Bcf | 1.122 |
| Igc50 | 2.898 |
| Lc50 | 3.87 |
| Lc50dm | 3.998 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.789 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.365 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.331 |
| Sr-hse | 0.46 |
| Sr-mmp | 0.833 |
| Sr-p53 | 0.904 |
| Vol | 378.144 |
| Dense | 1.013 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.746 |
| Synth | 2.609 |
| Fsp3 | 0.3 |
| Mce-18 | 50.077 |
| Natural product-likeness | -1.801 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |