| General Information | |
|---|---|
| ZINC ID | ZINC000015219327 |
| Molecular Weight (Da) | 491 |
| SMILES | COc1cccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2ccc(N3CCOCC3)cc2)c1 |
| Molecular Formula | C27Cl1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.701 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.66 |
| Activity (Ki) in nM | 3890.451 |
| Polar Surface Area (PSA) | 57.61 |
| 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 | 0.99385178 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.13 |
| Xlogp3 | 5 |
| Wlogp | 3.27 |
| Mlogp | 3.56 |
| Silicos-it log p | 4.12 |
| Consensus log p | 4.01 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.00047 |
| Esol solubility (mol/l) | 0.00000095 |
| Esol class | Poorly sol |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 0.000552 |
| Ali solubility (mol/l) | 0.00000112 |
| Ali class | Moderately |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.0000137 |
| Silicos-it solubility (mol/l) | 2.79E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.82 |
| Logd | 3.882 |
| Logp | 4.736 |
| F (20%) | 0.004 |
| F (30%) | 0.02 |
| Mdck | 2.36E-05 |
| Ppb | 0.9784 |
| Vdss | 1.039 |
| Fu | 0.0218 |
| Cyp1a2-inh | 0.26 |
| Cyp1a2-sub | 0.81 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.203 |
| Cl | 4.831 |
| T12 | 0.091 |
| H-ht | 0.962 |
| Dili | 0.993 |
| Roa | 0.318 |
| Fdamdd | 0.706 |
| Skinsen | 0.934 |
| Ec | 0.006 |
| Ei | 0.05 |
| Respiratory | 0.572 |
| Bcf | 1.457 |
| Igc50 | 4.091 |
| Lc50 | 5.071 |
| Lc50dm | 5.387 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.642 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.863 |
| Nr-er-lbd | 0.465 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.928 |
| Sr-atad5 | 0.41 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.744 |
| Sr-p53 | 0.833 |
| Vol | 489.334 |
| Dense | 1.002 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.478 |
| Synth | 3.003 |
| Fsp3 | 0.259 |
| Mce-18 | 88.941 |
| Natural product-likeness | -1.331 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |