| General Information | |
|---|---|
| ZINC ID | ZINC000045392243 |
| Molecular Weight (Da) | 468 |
| SMILES | N#CCc1c(C(=O)NN2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl2N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.369 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5.901 |
| Activity (Ki) in nM | 0.5248 |
| Polar Surface Area (PSA) | 73.95 |
| 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 | 1.106 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.34 |
| Xlogp3 | 5.51 |
| Wlogp | 5.05 |
| Mlogp | 4.13 |
| Silicos-it log p | 4.57 |
| Consensus log p | 4.52 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000287 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.0000706 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.0000044 |
| Silicos-it solubility (mol/l) | 9.40E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.715 |
| Logd | 4.377 |
| Logp | 4.596 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.82% |
| Vdss | 1.203 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.733 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.313 |
| Cl | 6.841 |
| T12 | 0.059 |
| H-ht | 0.702 |
| Dili | 0.972 |
| Roa | 0.896 |
| Fdamdd | 0.725 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.965 |
| Bcf | 1.548 |
| Igc50 | 4.707 |
| Lc50 | 6.377 |
| Lc50dm | 5.446 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.672 |
| Nr-er-lbd | 0.072 |
| Nr-ppar-gamma | 0.833 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.124 |
| Sr-hse | 0.738 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.964 |
| Vol | 454.629 |
| Dense | 1.027 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.542 |
| Synth | 2.626 |
| Fsp3 | 0.292 |
| Mce-18 | 52.516 |
| Natural product-likeness | -1.383 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |