| General Information | |
|---|---|
| ZINC ID | ZINC000028900255 |
| Molecular Weight (Da) | 451 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NCCCN(C)c3ccccc3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C29N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.843 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 5.905 |
| Activity (Ki) in nM | 25.1189 |
| Polar Surface Area (PSA) | 58.12 |
| 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 | 0.969 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.56 |
| Xlogp3 | 5.62 |
| Wlogp | 5.68 |
| Mlogp | 3.2 |
| Silicos-it log p | 6.03 |
| Consensus log p | 5.02 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 0.000356 |
| Esol solubility (mol/l) | 0.00000079 |
| Esol class | Poorly sol |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 0.000112 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.79 |
| Silicos-it solubility (mg/ml) | 7.29E-09 |
| Silicos-it solubility (mol/l) | 1.62E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.889 |
| Logd | 4.695 |
| Logp | 5.728 |
| F (20%) | 0.02 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 99.25% |
| Vdss | 2.849 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.327 |
| Cyp1a2-sub | 0.575 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.068 |
| Cl | 6.742 |
| T12 | 0.075 |
| H-ht | 0.87 |
| Dili | 0.981 |
| Roa | 0.329 |
| Fdamdd | 0.244 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.068 |
| Respiratory | 0.439 |
| Bcf | 1.964 |
| Igc50 | 4.878 |
| Lc50 | 5.682 |
| Lc50dm | 5.627 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.122 |
| Nr-ahr | 0.706 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.807 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.849 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.883 |
| Sr-hse | 0.487 |
| Sr-mmp | 0.7 |
| Sr-p53 | 0.937 |
| Vol | 494.417 |
| Dense | 0.911 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.351 |
| Synth | 2.265 |
| Fsp3 | 0.207 |
| Mce-18 | 22 |
| Natural product-likeness | -1.179 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |