| General Information | |
|---|---|
| ZINC ID | ZINC000071318755 |
| Molecular Weight (Da) | 476 |
| SMILES | N#Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1 |
| Molecular Formula | C23Br1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.684 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 3.438 |
| Activity (Ki) in nM | 436.516 |
| Polar Surface Area (PSA) | 103.73 |
| 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 | 1.0865643 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.19 |
| Xlogp3 | 3.56 |
| Wlogp | 3.98 |
| Mlogp | 1.87 |
| Silicos-it log p | 3.84 |
| Consensus log p | 3.29 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00368 |
| Esol solubility (mol/l) | 0.00000773 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.0018 |
| Ali solubility (mol/l) | 0.00000377 |
| Ali class | Moderately |
| Silicos-it logsw | -7.43 |
| Silicos-it solubility (mg/ml) | 0.0000175 |
| Silicos-it solubility (mol/l) | 3.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.447 |
| Logd | 2.664 |
| Logp | 2.656 |
| F (20%) | 0.035 |
| F (30%) | 0.017 |
| Mdck | - |
| Ppb | 96.36% |
| Vdss | 0.524 |
| Fu | 3.52% |
| Cyp1a2-inh | 0.544 |
| Cyp1a2-sub | 0.057 |
| Cyp2c19-inh | 0.716 |
| Cyp2c19-sub | 0.061 |
| Cl | 5.697 |
| T12 | 0.225 |
| H-ht | 0.948 |
| Dili | 0.989 |
| Roa | 0.956 |
| Fdamdd | 0.535 |
| Skinsen | 0.482 |
| Ec | 0.004 |
| Ei | 0.022 |
| Respiratory | 0.961 |
| Bcf | 0.372 |
| Igc50 | 3.269 |
| Lc50 | 5.066 |
| Lc50dm | 4.755 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.173 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.688 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.775 |
| Sr-atad5 | 0.209 |
| Sr-hse | 0.64 |
| Sr-mmp | 0.821 |
| Sr-p53 | 0.976 |
| Vol | 429.712 |
| Dense | 1.106 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.614 |
| Synth | 2.819 |
| Fsp3 | 0.217 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.374 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |