| General Information | |
|---|---|
| ZINC ID | ZINC000043076066 |
| Molecular Weight (Da) | 522 |
| SMILES | C[C@H](Nc1cc(NCc2ccccc2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |
| Molecular Formula | C27Br1Cl1N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.762 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 7.838 |
| Activity (Ki) in nM | 194.984 |
| Polar Surface Area (PSA) | 49.84 |
| 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 | 0.98801499 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.6 |
| Xlogp3 | 7.79 |
| Wlogp | 6.8 |
| Mlogp | 5.55 |
| Silicos-it log p | 6.71 |
| Consensus log p | 6.29 |
| Esol log s | -7.93 |
| Esol solubility (mg/ml) | 0.00000617 |
| Esol solubility (mol/l) | 1.18E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.68 |
| Ali solubility (mg/ml) | 0.00000109 |
| Ali solubility (mol/l) | 2.08E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.87 |
| Silicos-it solubility (mg/ml) | 7.12E-10 |
| Silicos-it solubility (mol/l) | 1.36E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.95 |
| 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 | 3 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.768 |
| Logd | 4.512 |
| Logp | 6.357 |
| F (20%) | 0.026 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.41% |
| Vdss | 3.36 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.973 |
| Cyp1a2-sub | 0.307 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.073 |
| Cl | 4.837 |
| T12 | 0.044 |
| H-ht | 0.228 |
| Dili | 0.642 |
| Roa | 0.424 |
| Fdamdd | 0.916 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.786 |
| Bcf | 3.177 |
| Igc50 | 5.186 |
| Lc50 | 6.331 |
| Lc50dm | 6.61 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.918 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.791 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.665 |
| Sr-atad5 | 0.343 |
| Sr-hse | 0.415 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.282 |
| Vol | 488.166 |
| Dense | 1.065 |
| Flex | 0.32 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.269 |
| Synth | 3.624 |
| Fsp3 | 0.185 |
| Mce-18 | 42 |
| Natural product-likeness | -0.678 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |