| General Information | |
|---|---|
| ZINC ID | ZINC000049881584 |
| Molecular Weight (Da) | 542 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1 |
| Molecular Formula | C28Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.166 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 36 |
| LogP | 8.953 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 1.029 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.85 |
| Xlogp3 | 8.54 |
| Wlogp | 6.98 |
| Mlogp | 5.77 |
| Silicos-it log p | 7.17 |
| Consensus log p | 6.66 |
| Esol log s | -8.58 |
| Esol solubility (mg/ml) | 0.00000144 |
| Esol solubility (mol/l) | 2.65E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.06 |
| Ali solubility (mg/ml) | 4.72E-08 |
| Ali solubility (mol/l) | 8.72E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 0.00000242 |
| Silicos-it solubility (mol/l) | 4.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.54 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.327 |
| Logd | 5.213 |
| Logp | 7.433 |
| F (20%) | 0.003 |
| F (30%) | 0.247 |
| Mdck | 4.95E-06 |
| Ppb | 1.0155 |
| Vdss | 2.066 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.773 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.749 |
| Cl | 4.778 |
| T12 | 0.002 |
| H-ht | 0.991 |
| Dili | 0.972 |
| Roa | 0.596 |
| Fdamdd | 0.214 |
| Skinsen | 0.337 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.377 |
| Bcf | 1.229 |
| Igc50 | 5.454 |
| Lc50 | 6.415 |
| Lc50dm | 6.276 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.514 |
| Nr-ahr | 0.971 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.896 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.967 |
| Sr-atad5 | 0.681 |
| Sr-hse | 0.874 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.989 |
| Vol | 525.406 |
| Dense | 1.028 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.353 |
| Synth | 3.076 |
| Fsp3 | 0.429 |
| Mce-18 | 68.85 |
| Natural product-likeness | -0.891 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |