| General Information | |
|---|---|
| ZINC ID | ZINC000049746431 |
| Molecular Weight (Da) | 552 |
| SMILES | N#CCc1c(C(=O)N2Cc3ccc(Br)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C26H17Br1Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.719 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 6.703 |
| Activity (Ki) in nM | 0.2188 |
| Polar Surface Area (PSA) | 61.92 |
| 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 | 1.245 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.07 |
| Xlogp3 | 6.01 |
| Wlogp | 6.15 |
| Mlogp | 4.88 |
| Silicos-it log p | 6.4 |
| Consensus log p | 5.5 |
| Esol log s | -7.22 |
| Esol solubility (mg/ml) | 0.0000332 |
| Esol solubility (mol/l) | 6.01E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 0.0000451 |
| Ali solubility (mol/l) | 8.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.13 |
| Silicos-it solubility (mg/ml) | 4.08E-08 |
| Silicos-it solubility (mol/l) | 7.40E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.376 |
| Logd | 4.364 |
| Logp | 5.814 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.66% |
| Vdss | 0.551 |
| Fu | 1.69% |
| Cyp1a2-inh | 0.307 |
| Cyp1a2-sub | 0.388 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.065 |
| Cl | 2.642 |
| T12 | 0.042 |
| H-ht | 0.082 |
| Dili | 0.973 |
| Roa | 0.929 |
| Fdamdd | 0.568 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.093 |
| Bcf | 2.504 |
| Igc50 | 5 |
| Lc50 | 6.793 |
| Lc50dm | 5.571 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.226 |
| Nr-ahr | 0.823 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.671 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.697 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.371 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.927 |
| Vol | 481.042 |
| Dense | 1.143 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.279 |
| Synth | 2.648 |
| Fsp3 | 0.115 |
| Mce-18 | 59.862 |
| Natural product-likeness | -1.473 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |