| General Information | |
|---|---|
| ZINC ID | ZINC000049877548 |
| Molecular Weight (Da) | 633 |
| SMILES | Clc1ccc(-n2nc(-c3nnc(C4(c5ccccc5)CC4)o3)c(Cn3cncn3)c2-c2ccc(Br)cc2)c(Cl)c1 |
| Molecular Formula | C29Br1Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 162.586 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| LogP | 6.67 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 87.45 |
| 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 | 1.047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 33 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.36 |
| Xlogp3 | 6.95 |
| Wlogp | 7.32 |
| Mlogp | 5.69 |
| Silicos-it log p | 6.38 |
| Consensus log p | 6.14 |
| Esol log s | -8.29 |
| Esol solubility (mg/ml) | 0.00000322 |
| Esol solubility (mol/l) | 5.09E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.6 |
| Ali solubility (mg/ml) | 0.00000159 |
| Ali solubility (mol/l) | 2.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.06 |
| Silicos-it solubility (mg/ml) | 5.47E-10 |
| Silicos-it solubility (mol/l) | 8.63E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.666 |
| Logd | 5.171 |
| Logp | 5.807 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.80E-05 |
| Ppb | 0.9774 |
| Vdss | 3.9 |
| Fu | 0.0374 |
| Cyp1a2-inh | 0.147 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.578 |
| T12 | 0.023 |
| H-ht | 0.188 |
| Dili | 0.992 |
| Roa | 0.917 |
| Fdamdd | 0.485 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.962 |
| Bcf | 2.221 |
| Igc50 | 4.996 |
| Lc50 | 6.824 |
| Lc50dm | 4.456 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.276 |
| Nr-ahr | 0.777 |
| Nr-aromatase | 0.996 |
| Nr-er | 0.86 |
| Nr-er-lbd | 0.742 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.238 |
| Sr-hse | 0.16 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.939 |
| Vol | 546.171 |
| Dense | 1.155 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.182 |
| Synth | 3.034 |
| Fsp3 | 0.138 |
| Mce-18 | 80.727 |
| Natural product-likeness | -1.282 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |