| General Information | |
|---|---|
| ZINC ID | ZINC000205096566 |
| Molecular Weight (Da) | 411 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1 |
| Molecular Formula | C22N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.61 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.867 |
| Activity (Ki) in nM | 45.709 |
| Polar Surface Area (PSA) | 122.9 |
| 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 | 0.95523452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.37 |
| Xlogp3 | 4.03 |
| Wlogp | 4.27 |
| Mlogp | 2.45 |
| Silicos-it log p | 3.67 |
| Consensus log p | 3.56 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 2.65E-03 |
| Esol solubility (mol/l) | 6.43E-06 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 2.00E-04 |
| Ali solubility (mol/l) | 4.85E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.73 |
| Silicos-it solubility (mg/ml) | 7.73E-06 |
| Silicos-it solubility (mol/l) | 1.88E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.364 |
| Logd | 3.627 |
| Logp | 4.12 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.19E-05 |
| Ppb | 0.9981 |
| Vdss | 0.156 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.151 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.646 |
| T12 | 0.173 |
| H-ht | 0.886 |
| Dili | 0.98 |
| Roa | 0.566 |
| Fdamdd | 0.942 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.93 |
| Bcf | 1.508 |
| Igc50 | 4.878 |
| Lc50 | 6.379 |
| Lc50dm | 5.579 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.459 |
| Nr-ahr | 0.666 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.578 |
| Nr-er-lbd | 0.289 |
| Nr-ppar-gamma | 0.987 |
| Sr-are | 0.947 |
| Sr-atad5 | 0.257 |
| Sr-hse | 0.047 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.887 |
| Vol | 400.449 |
| Dense | 1.027 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 5 |
| Synth | 0.404 |
| Fsp3 | 2.657 |
| Mce-18 | 0.045 |
| Natural product-likeness | 25 |
| Alarm nmr | -1.767 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |