| General Information | |
|---|---|
| ZINC ID | ZINC000095578747 |
| Molecular Weight (Da) | 454 |
| SMILES | CCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 |
| Molecular Formula | C29N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.863 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 5.26 |
| Activity (Ki) in nM | 165.959 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 0.78891837 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.03 |
| Xlogp3 | 5.51 |
| Wlogp | 4.65 |
| Mlogp | 4 |
| Silicos-it log p | 5.17 |
| Consensus log p | 4.67 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 8.58E-04 |
| Esol solubility (mol/l) | 1.89E-06 |
| Esol class | Moderately |
| Ali log s | -6.56 |
| Ali solubility (mg/ml) | 1.25E-04 |
| Ali solubility (mol/l) | 2.76E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.45 |
| Silicos-it solubility (mg/ml) | 1.60E-06 |
| Silicos-it solubility (mol/l) | 3.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.127 |
| Logd | 4.581 |
| Logp | 4.932 |
| F (20%) | 0.579 |
| F (30%) | 0.002 |
| Mdck | 1.54E-05 |
| Ppb | 0.989 |
| Vdss | 0.767 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.484 |
| Cyp1a2-sub | 0.086 |
| Cyp2c19-inh | 0.747 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.458 |
| T12 | 0.137 |
| H-ht | 0.082 |
| Dili | 0.941 |
| Roa | 0.013 |
| Fdamdd | 0.473 |
| Skinsen | 0.934 |
| Ec | 0.003 |
| Ei | 0.189 |
| Respiratory | 0.844 |
| Bcf | 1.331 |
| Igc50 | 4.443 |
| Lc50 | 5.372 |
| Lc50dm | 6.168 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.887 |
| Nr-ahr | 0.806 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.941 |
| Nr-er-lbd | 0.324 |
| Nr-ppar-gamma | 0.976 |
| Sr-are | 0.951 |
| Sr-atad5 | 0.979 |
| Sr-hse | 0.89 |
| Sr-mmp | 0.64 |
| Sr-p53 | 0.945 |
| Vol | 500.767 |
| Dense | 0.905 |
| Flex | 22 |
| Nstereo | 0.545 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 3 |
| Synth | 0.328 |
| Fsp3 | 2.484 |
| Mce-18 | 0.172 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.531 |
| Bms | 2 |
| Chelating | 1 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |