| General Information | |
|---|---|
| ZINC ID | ZINC000045374560 |
| Molecular Weight (Da) | 496 |
| SMILES | N#CCc1c(C(=O)NCc2cccc(Cl)c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.449 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.66 |
| Activity (Ki) in nM | 2.5704 |
| 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 | 1.139 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 4.36 |
| Xlogp3 | 6.2 |
| Wlogp | 6.34 |
| Mlogp | 4.59 |
| Silicos-it log p | 6.39 |
| Consensus log p | 5.58 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000663 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.47 |
| Ali solubility (mg/ml) | 0.0000168 |
| Ali solubility (mol/l) | 3.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.53 |
| Silicos-it solubility (mg/ml) | 1.46E-08 |
| Silicos-it solubility (mol/l) | 2.94E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.977 |
| Logd | 4.601 |
| Logp | 5.709 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.09% |
| Vdss | 0.877 |
| Fu | 1.21% |
| Cyp1a2-inh | 0.493 |
| Cyp1a2-sub | 0.181 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.069 |
| Cl | 4.617 |
| T12 | 0.062 |
| H-ht | 0.159 |
| Dili | 0.971 |
| Roa | 0.672 |
| Fdamdd | 0.81 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.346 |
| Bcf | 2.222 |
| Igc50 | 5.067 |
| Lc50 | 6.798 |
| Lc50dm | 5.923 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.244 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.89 |
| Nr-er | 0.717 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.776 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.296 |
| Sr-hse | 0.453 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.947 |
| Vol | 468.23 |
| Dense | 1.055 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.332 |
| Synth | 2.412 |
| Fsp3 | 0.08 |
| Mce-18 | 23 |
| Natural product-likeness | -1.635 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |