| General Information | |
|---|---|
| ZINC ID | ZINC000040972721 |
| Molecular Weight (Da) | 424 |
| SMILES | Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCCCC4)ncnc32)cc1 |
| Molecular Formula | C22Cl2N5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.398 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.284 |
| Activity (Ki) in nM | 1.0965 |
| Polar Surface Area (PSA) | 46.84 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.98 |
| Xlogp3 | 5.93 |
| Wlogp | 5.4 |
| Mlogp | 4.49 |
| Silicos-it log p | 4.64 |
| Consensus log p | 4.89 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 0.000121 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.000087 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.23 |
| Silicos-it solubility (mg/ml) | 0.00000249 |
| Silicos-it solubility (mol/l) | 5.87E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.461 |
| Logd | 4.353 |
| Logp | 5.615 |
| F (20%) | 0.004 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.59% |
| Vdss | 1.683 |
| Fu | 2.61% |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.323 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.075 |
| Cl | 4.129 |
| T12 | 0.08 |
| H-ht | 0.399 |
| Dili | 0.963 |
| Roa | 0.495 |
| Fdamdd | 0.873 |
| Skinsen | 0.486 |
| Ec | 0.003 |
| Ei | 0.16 |
| Respiratory | 0.517 |
| Bcf | 2.69 |
| Igc50 | 5.061 |
| Lc50 | 6.303 |
| Lc50dm | 5.463 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.751 |
| Nr-er-lbd | 0.284 |
| Nr-ppar-gamma | 0.885 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.766 |
| Sr-hse | 0.827 |
| Sr-mmp | 0.746 |
| Sr-p53 | 0.941 |
| Vol | 405.327 |
| Dense | 1.044 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.418 |
| Synth | 2.3 |
| Fsp3 | 0.227 |
| Mce-18 | 59.259 |
| Natural product-likeness | -1.526 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |