| General Information | |
|---|---|
| ZINC ID | compound 70 [PMID 26161824] |
| Molecular Weight (Da) | 523 |
| SMILES | N#CCCC#Cc1ccc(cc1)c1c(CO)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCOCC1 |
| Molecular Formula | C26H23Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.45 |
| HBA | 8 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 3.52 |
| Activity (Ki) in nM | 7.0795 |
| Polar Surface Area (PSA) | 103.41 |
| 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 | 1.0563457 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.39 |
| Xlogp3 | 3.74 |
| Wlogp | 3.52 |
| Mlogp | 2.87 |
| Silicos-it log p | 4.49 |
| Consensus log p | 3.8 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 0.00243 |
| Esol solubility (mol/l) | 0.00000462 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 0.00131 |
| Ali solubility (mol/l) | 0.00000249 |
| Ali class | Moderately |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 0.000018 |
| Silicos-it solubility (mol/l) | 3.44E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.84 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5 |
| Logd | 3.104 |
| Logp | 3.036 |
| F (20%) | 0.007 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 97.93% |
| Vdss | 1.002 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.742 |
| Cyp2c19-sub | 0.102 |
| Cl | 7.866 |
| T12 | 0.154 |
| H-ht | 0.739 |
| Dili | 0.983 |
| Roa | 0.812 |
| Fdamdd | 0.091 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.755 |
| Bcf | 0.844 |
| Igc50 | 4.156 |
| Lc50 | 6.259 |
| Lc50dm | 5.254 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.063 |
| Nr-ahr | 0.878 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.571 |
| Nr-er-lbd | 0.173 |
| Nr-ppar-gamma | 0.91 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.876 |
| Sr-p53 | 0.968 |
| Vol | 501.529 |
| Dense | 1.043 |
| Flex | 0.269 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.374 |
| Synth | 3.036 |
| Fsp3 | 0.269 |
| Mce-18 | 51.576 |
| Natural product-likeness | -1.208 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |