| General Information | |
|---|---|
| ZINC ID | ZINC000013611866 |
| Molecular Weight (Da) | 465 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cn1 |
| Molecular Formula | C21Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.678 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.579 |
| Activity (Ki) in nM | 758.578 |
| Polar Surface Area (PSA) | 63.05 |
| 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 | 0.833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.07 |
| Xlogp3 | 5.57 |
| Wlogp | 4.95 |
| Mlogp | 4.33 |
| Silicos-it log p | 4.5 |
| Consensus log p | 4.69 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000222 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 0.000103 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 0.00000596 |
| Silicos-it solubility (mol/l) | 1.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.384 |
| Logd | 4.145 |
| Logp | 4.73 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | 5.25E-06 |
| Ppb | 0.9867 |
| Vdss | 0.689 |
| Fu | 0.012 |
| Cyp1a2-inh | 0.385 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.703 |
| Cyp2c19-sub | 0.747 |
| Cl | 3.019 |
| T12 | 0.051 |
| H-ht | 0.651 |
| Dili | 0.94 |
| Roa | 0.6 |
| Fdamdd | 0.918 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.733 |
| Bcf | 2.332 |
| Igc50 | 4.528 |
| Lc50 | 5.862 |
| Lc50dm | 5.99 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.891 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.638 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.088 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.304 |
| Sr-hse | 0.269 |
| Sr-mmp | 0.787 |
| Sr-p53 | 0.893 |
| Vol | 423.225 |
| Dense | 1.094 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.566 |
| Synth | 2.638 |
| Fsp3 | 0.286 |
| Mce-18 | 54.519 |
| Natural product-likeness | -1.668 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |