| General Information | |
|---|---|
| ZINC ID | ZINC000045337924 |
| Molecular Weight (Da) | 465 |
| SMILES | N#CCc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.662 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.013 |
| Activity (Ki) in nM | 2.1878 |
| Polar Surface Area (PSA) | 70.71 |
| 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 | 0.992 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.15 |
| Xlogp3 | 5.82 |
| Wlogp | 5.83 |
| Mlogp | 4.33 |
| Silicos-it log p | 5.28 |
| Consensus log p | 5.08 |
| Esol log s | -6.39 |
| Esol solubility (mg/ml) | 0.00019 |
| Esol solubility (mol/l) | 0.0000004 |
| Esol class | Poorly sol |
| Ali log s | -7.08 |
| Ali solubility (mg/ml) | 0.0000391 |
| Ali solubility (mol/l) | 0.00000008 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.27 |
| Silicos-it solubility (mg/ml) | 0.00000248 |
| Silicos-it solubility (mol/l) | 5.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 1 |
| 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 | 4.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.025 |
| Logd | 5.441 |
| Logp | 6.16 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 96.77% |
| Vdss | 1.415 |
| Fu | 2.53% |
| Cyp1a2-inh | 0.435 |
| Cyp1a2-sub | 0.115 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.077 |
| Cl | 3.353 |
| T12 | 0.073 |
| H-ht | 0.544 |
| Dili | 0.97 |
| Roa | 0.884 |
| Fdamdd | 0.914 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.911 |
| Bcf | 2.111 |
| Igc50 | 4.891 |
| Lc50 | 6.551 |
| Lc50dm | 5.503 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.223 |
| Nr-ahr | 0.81 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.659 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.879 |
| Sr-are | 0.722 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.718 |
| Sr-mmp | 0.903 |
| Sr-p53 | 0.971 |
| Vol | 452.372 |
| Dense | 1.026 |
| Flex | 0.222 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.515 |
| Synth | 4.196 |
| Fsp3 | 0.32 |
| Mce-18 | 92.455 |
| Natural product-likeness | -1.239 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |