| General Information | |
|---|---|
| ZINC ID | JD5037 |
| Molecular Weight (Da) | 571 |
| SMILES | Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)/C(=N\[C@H](C(=O)N)C(C)C)/NS(=O)(=O)c1ccc(cc1)Cl |
| Molecular Formula | C27H27Cl2N5O3S |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 158.09 |
| HBA | 8 |
| HBD | 3 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 38 |
| LogP | 4.96 |
| Activity (Ki) in nM | 0.3467 |
| Polar Surface Area (PSA) | 125.6 |
| 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 | 1.01129031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.88 |
| Xlogp3 | 5.67 |
| Wlogp | 4.96 |
| Mlogp | 3.84 |
| Silicos-it log p | 4.55 |
| Consensus log p | 4.38 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.00011 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -8.07 |
| Ali solubility (mg/ml) | 0.00000484 |
| Ali solubility (mol/l) | 8.46E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.9 |
| Silicos-it solubility (mg/ml) | 0.00000072 |
| Silicos-it solubility (mol/l) | 1.26E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.179 |
| Logd | 2.334 |
| Logp | 4.48 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.41% |
| Vdss | 0.662 |
| Fu | 2.30% |
| Cyp1a2-inh | 0.129 |
| Cyp1a2-sub | 0.659 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.836 |
| Cl | 0.556 |
| T12 | 0.013 |
| H-ht | 0.915 |
| Dili | 0.99 |
| Roa | 0.519 |
| Fdamdd | 0.915 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.004 |
| Respiratory | 0.559 |
| Bcf | 0.921 |
| Igc50 | 4.603 |
| Lc50 | 5.104 |
| Lc50dm | 4.957 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.325 |
| Nr-aromatase | 0.156 |
| Nr-er | 0.765 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.41 |
| Sr-are | 0.551 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.911 |
| Sr-p53 | 0.171 |
| Vol | 539.97 |
| Dense | 1.058 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.317 |
| Synth | 3.634 |
| Fsp3 | 0.222 |
| Mce-18 | 84.273 |
| Natural product-likeness | -0.679 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |