| General Information | |
|---|---|
| ZINC ID | ZINC000049766411 |
| Molecular Weight (Da) | 523 |
| SMILES | N#CC1(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1 |
| Molecular Formula | C23Br1Cl1N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.577 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.737 |
| Activity (Ki) in nM | 19.4984 |
| Polar Surface Area (PSA) | 101.42 |
| 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 | 1.127 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.04 |
| Xlogp3 | 4.29 |
| Wlogp | 4.32 |
| Mlogp | 3.08 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.68 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 0.0008 |
| Esol solubility (mol/l) | 0.00000153 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 0.000385 |
| Ali solubility (mol/l) | 0.00000073 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.18 |
| Silicos-it solubility (mg/ml) | 0.00000349 |
| Silicos-it solubility (mol/l) | 6.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.713 |
| Logd | 3.235 |
| Logp | 3.384 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 95.00% |
| Vdss | 1.203 |
| Fu | 7.50% |
| Cyp1a2-inh | 0.594 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.062 |
| Cl | 2.654 |
| T12 | 0.241 |
| H-ht | 0.758 |
| Dili | 0.994 |
| Roa | 0.987 |
| Fdamdd | 0.916 |
| Skinsen | 0.622 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.981 |
| Bcf | 0.851 |
| Igc50 | 3.928 |
| Lc50 | 5.85 |
| Lc50dm | 3.929 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.352 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.204 |
| Sr-are | 0.865 |
| Sr-atad5 | 0.121 |
| Sr-hse | 0.141 |
| Sr-mmp | 0.768 |
| Sr-p53 | 0.921 |
| Vol | 449.57 |
| Dense | 1.159 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.405 |
| Synth | 2.837 |
| Fsp3 | 0.174 |
| Mce-18 | 62.222 |
| Natural product-likeness | -1.752 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |