| General Information | |
|---|---|
| ZINC ID | ZINC000095574177 |
| Molecular Weight (Da) | 526 |
| SMILES | COc1ccc(S(=O)(=O)/N=C(NCC(N)=O)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C25Cl1N5O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.334 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 3.513 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 134.83 |
| 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 | 0.90238827 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.32 |
| Xlogp3 | 3.65 |
| Wlogp | 3.29 |
| Mlogp | 3.28 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.33 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 0.0035 |
| Esol solubility (mol/l) | 0.00000666 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000355 |
| Ali solubility (mol/l) | 0.00000067 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8 |
| Silicos-it solubility (mg/ml) | 0.00000526 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.638 |
| Logd | 2.496 |
| Logp | 2.469 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 98.86% |
| Vdss | 0.598 |
| Fu | 2.75% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.22 |
| Cyp2c19-inh | 0.693 |
| Cyp2c19-sub | 0.487 |
| Cl | 0.831 |
| T12 | 0.142 |
| H-ht | 0.569 |
| Dili | 0.985 |
| Roa | 0.041 |
| Fdamdd | 0.332 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.275 |
| Bcf | 0.546 |
| Igc50 | 4.42 |
| Lc50 | 5.19 |
| Lc50dm | 4.739 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.193 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.798 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.091 |
| Sr-are | 0.38 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.725 |
| Sr-p53 | 0.046 |
| Vol | 498.958 |
| Dense | 1.052 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.361 |
| Synth | 3.188 |
| Fsp3 | 0.16 |
| Mce-18 | 78.448 |
| Natural product-likeness | -1.02 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |