| General Information | |
|---|---|
| ZINC ID | ZINC000040917255 |
| Molecular Weight (Da) | 498 |
| SMILES | COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Br)cc1 |
| Molecular Formula | C23Br1F1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.541 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.018 |
| Activity (Ki) in nM | 32.3594 |
| Polar Surface Area (PSA) | 83.18 |
| 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 | 0.98 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.99 |
| Xlogp3 | 4.72 |
| Wlogp | 4.49 |
| Mlogp | 3.4 |
| Silicos-it log p | 3.82 |
| Consensus log p | 4.08 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 0.000627 |
| Esol solubility (mol/l) | 0.00000126 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.000317 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.34 |
| Silicos-it solubility (mg/ml) | 0.0000229 |
| Silicos-it solubility (mol/l) | 4.59E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| Lipinski number of violations | 0 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.854 |
| Logd | 3.153 |
| Logp | 3.603 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.14% |
| Vdss | 0.376 |
| Fu | 2.88% |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.655 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.694 |
| Cl | 7.207 |
| T12 | 0.058 |
| H-ht | 0.977 |
| Dili | 0.977 |
| Roa | 0.842 |
| Fdamdd | 0.896 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.636 |
| Bcf | 1.296 |
| Igc50 | 4.5 |
| Lc50 | 5.896 |
| Lc50dm | 6.732 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.106 |
| Nr-ahr | 0.874 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.398 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.893 |
| Sr-are | 0.786 |
| Sr-atad5 | 0.079 |
| Sr-hse | 0.735 |
| Sr-mmp | 0.886 |
| Sr-p53 | 0.948 |
| Vol | 441.053 |
| Dense | 1.127 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.562 |
| Synth | 2.659 |
| Fsp3 | 0.261 |
| Mce-18 | 53.931 |
| Natural product-likeness | -1.521 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |