| General Information | |
|---|---|
| ZINC ID | ZINC000095593325 |
| Molecular Weight (Da) | 417 |
| SMILES | CN(C)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 |
| Molecular Formula | C25N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.797 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 3.359 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 74.33 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88406175 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.84 |
| Xlogp3 | 4.22 |
| Wlogp | 3.74 |
| Mlogp | 2.44 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.43 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00563 |
| Esol solubility (mol/l) | 0.0000135 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 0.00134 |
| Ali solubility (mol/l) | 0.00000323 |
| Ali class | Moderately |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000495 |
| Silicos-it solubility (mol/l) | 1.19E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| 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 | 3 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.016 |
| Logd | 3.342 |
| Logp | 4.131 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | 8.82E-06 |
| Ppb | 0.8939 |
| Vdss | 2.206 |
| Fu | 0.0539 |
| Cyp1a2-inh | 0.517 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.475 |
| Cyp2c19-sub | 0.674 |
| Cl | 7.465 |
| T12 | 0.057 |
| H-ht | 0.917 |
| Dili | 0.945 |
| Roa | 0.466 |
| Fdamdd | 0.444 |
| Skinsen | 0.405 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.947 |
| Bcf | 1.166 |
| Igc50 | 4.272 |
| Lc50 | 5.171 |
| Lc50dm | 5.419 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.774 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.418 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.527 |
| Sr-mmp | 0.552 |
| Sr-p53 | 0.289 |
| Vol | 441.933 |
| Dense | 0.942 |
| Flex | 0.391 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.609 |
| Synth | 2.309 |
| Fsp3 | 0.32 |
| Mce-18 | 49.333 |
| Natural product-likeness | -1.12 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |