| General Information | |
|---|---|
| ZINC ID | ZINC000049768010 |
| Molecular Weight (Da) | 555 |
| SMILES | CCN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1 |
| Molecular Formula | C25Br1Cl1N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.979 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 3.959 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 72.08 |
| 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 | 1.13567781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.91 |
| Xlogp3 | 4.52 |
| Wlogp | 3.61 |
| Mlogp | 3.55 |
| Silicos-it log p | 3.37 |
| Consensus log p | 3.79 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.00041 |
| Esol solubility (mol/l) | 0.00000074 |
| Esol class | Poorly sol |
| Ali log s | -5.76 |
| Ali solubility (mg/ml) | 0.000975 |
| Ali solubility (mol/l) | 0.00000176 |
| Ali class | Moderately |
| Silicos-it logsw | -7.75 |
| Silicos-it solubility (mg/ml) | 0.0000098 |
| Silicos-it solubility (mol/l) | 1.77E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.284 |
| Logd | 3.552 |
| Logp | 3.577 |
| F (20%) | 0.006 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 94.00% |
| Vdss | 1.422 |
| Fu | 10.20% |
| Cyp1a2-inh | 0.298 |
| Cyp1a2-sub | 0.52 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.608 |
| Cl | 6.505 |
| T12 | 0.132 |
| H-ht | 0.495 |
| Dili | 0.981 |
| Roa | 0.875 |
| Fdamdd | 0.289 |
| Skinsen | 0.687 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.194 |
| Bcf | 1.204 |
| Igc50 | 3.105 |
| Lc50 | 4.768 |
| Lc50dm | 3.766 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.125 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.14 |
| Sr-p53 | 0.166 |
| Vol | 489.435 |
| Dense | 1.13 |
| Flex | 0.241 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.354 |
| Synth | 2.628 |
| Fsp3 | 0.28 |
| Mce-18 | 60.75 |
| Natural product-likeness | -1.902 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |