| General Information | |
|---|---|
| ZINC ID | ZINC000095577765 |
| Molecular Weight (Da) | 540 |
| SMILES | COc1ccc(S(=O)(=O)/N=C(N[C@@H](C)C(N)=O)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C26Cl1N5O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.827 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 3.997 |
| Activity (Ki) in nM | 70.7946 |
| 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 | 0.894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.64 |
| Xlogp3 | 4.05 |
| Wlogp | 3.68 |
| Mlogp | 3.48 |
| Silicos-it log p | 3.35 |
| Consensus log p | 3.64 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.00169 |
| Esol solubility (mol/l) | 0.00000312 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.00014 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000523 |
| Silicos-it solubility (mol/l) | 9.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 5.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.949 |
| Logd | 2.654 |
| Logp | 2.945 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.13% |
| Vdss | 0.583 |
| Fu | 2.80% |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.459 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.543 |
| Cl | 0.467 |
| T12 | 0.072 |
| H-ht | 0.865 |
| Dili | 0.988 |
| Roa | 0.043 |
| Fdamdd | 0.351 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.323 |
| Bcf | 0.763 |
| Igc50 | 4.509 |
| Lc50 | 5.45 |
| Lc50dm | 4.899 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.048 |
| Nr-ahr | 0.322 |
| Nr-aromatase | 0.401 |
| Nr-er | 0.767 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.672 |
| Sr-are | 0.435 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.807 |
| Sr-p53 | 0.183 |
| Vol | 516.254 |
| Dense | 1.044 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.35 |
| Synth | 3.467 |
| Fsp3 | 0.192 |
| Mce-18 | 81.355 |
| Natural product-likeness | -0.911 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |