| General Information | |
|---|---|
| ZINC ID | ZINC000205096487 |
| Molecular Weight (Da) | 439 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3)c2n1 |
| Molecular Formula | C24F1N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.554 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.905 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 109.76 |
| 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 | 1.07022631 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.38 |
| Xlogp3 | 4.73 |
| Wlogp | 5.24 |
| Mlogp | 4.01 |
| Silicos-it log p | 4.71 |
| Consensus log p | 4.41 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 7.08E-04 |
| Esol solubility (mol/l) | 1.61E-06 |
| Esol class | Moderately |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 7.56E-05 |
| Ali solubility (mol/l) | 1.72E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.77 |
| Silicos-it solubility (mg/ml) | 7.53E-07 |
| Silicos-it solubility (mol/l) | 1.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.982 |
| Logd | 4.05 |
| Logp | 4.935 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.16E-05 |
| Ppb | 1.0011 |
| Vdss | 0.233 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.782 |
| Cyp1a2-sub | 0.169 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.065 |
| Cl | 3.587 |
| T12 | 0.044 |
| H-ht | 0.96 |
| Dili | 0.982 |
| Roa | 0.437 |
| Fdamdd | 0.954 |
| Skinsen | 0.353 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.52 |
| Bcf | 1.887 |
| Igc50 | 5.043 |
| Lc50 | 6.44 |
| Lc50dm | 6.604 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.301 |
| Nr-ahr | 0.356 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.41 |
| Nr-er-lbd | 0.177 |
| Nr-ppar-gamma | 0.989 |
| Sr-are | 0.913 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.853 |
| Sr-p53 | 0.886 |
| Vol | 429.682 |
| Dense | 1.022 |
| Flex | 29 |
| Nstereo | 0.172 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.368 |
| Fsp3 | 2.51 |
| Mce-18 | 0.042 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.826 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |