| General Information | |
|---|---|
| ZINC ID | ZINC000040391586 |
| Molecular Weight (Da) | 464 |
| SMILES | N#Cc1ccc(S(=O)(=O)/N=C(N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C23Cl1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.683 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.38 |
| Activity (Ki) in nM | 0.5012 |
| Polar Surface Area (PSA) | 120.29 |
| 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 | 1.003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.19 |
| Xlogp3 | 4.05 |
| Wlogp | 4.04 |
| Mlogp | 3.76 |
| Silicos-it log p | 3.52 |
| Consensus log p | 3.71 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00205 |
| Esol solubility (mol/l) | 0.00000442 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.000243 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.0000111 |
| Silicos-it solubility (mol/l) | 2.38E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.048 |
| Logd | 2.222 |
| Logp | 3.011 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.49% |
| Vdss | 0.652 |
| Fu | 2.96% |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.745 |
| Cyp2c19-inh | 0.554 |
| Cyp2c19-sub | 0.372 |
| Cl | 1.386 |
| T12 | 0.093 |
| H-ht | 0.921 |
| Dili | 0.989 |
| Roa | 0.488 |
| Fdamdd | 0.894 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.33 |
| Bcf | 0.684 |
| Igc50 | 4.756 |
| Lc50 | 6.087 |
| Lc50dm | 5.302 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.296 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.767 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.898 |
| Sr-are | 0.445 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.423 |
| Vol | 444.149 |
| Dense | 1.043 |
| Flex | 0.185 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.468 |
| Synth | 3.098 |
| Fsp3 | 0.087 |
| Mce-18 | 75.84 |
| Natural product-likeness | -1.204 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |