| General Information | |
|---|---|
| ZINC ID | ZINC000144994773 |
| Molecular Weight (Da) | 585 |
| SMILES | Cc1c(C(=O)NC[C@@H]2CC[C@@H](CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N5O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.965 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 5.601 |
| Activity (Ki) in nM | 1778.279 |
| Polar Surface Area (PSA) | 127.49 |
| 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 | 0.634 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.75 |
| Xlogp3 | 5.56 |
| Wlogp | 6.22 |
| Mlogp | 4.36 |
| Silicos-it log p | 3.93 |
| Consensus log p | 4.76 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.000113 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -8 |
| Ali solubility (mg/ml) | 0.00000588 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 0.00000054 |
| Silicos-it solubility (mol/l) | 9.31E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| 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 | 4.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.902 |
| Logd | 4.738 |
| Logp | 6.071 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 9.48E-06 |
| Ppb | 0.989 |
| Vdss | 0.805 |
| Fu | 0.0134 |
| Cyp1a2-inh | 0.166 |
| Cyp1a2-sub | 0.298 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.173 |
| Cl | 4.689 |
| T12 | 0.025 |
| H-ht | 0.966 |
| Dili | 0.993 |
| Roa | 0.642 |
| Fdamdd | 0.868 |
| Skinsen | 0.008 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.021 |
| Bcf | 3.505 |
| Igc50 | 5.378 |
| Lc50 | 6.006 |
| Lc50dm | 6.137 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.633 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.594 |
| Sr-mmp | 0.903 |
| Sr-p53 | 0.902 |
| Vol | 528.499 |
| Dense | 1.103 |
| Flex | 0.346 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.34 |
| Synth | 2.695 |
| Fsp3 | 0.36 |
| Mce-18 | 63.529 |
| Natural product-likeness | -1.333 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |