| General Information | |
|---|---|
| ZINC ID | ZINC000205100900 |
| Molecular Weight (Da) | 385 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CC3)c2n1 |
| Molecular Formula | C21N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.564 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.793 |
| Activity (Ki) in nM | 181.97 |
| 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 | 0.9093852 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.29 |
| Xlogp3 | 3.43 |
| Wlogp | 3.98 |
| Mlogp | 2.93 |
| Silicos-it log p | 3.69 |
| Consensus log p | 3.47 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 1.05E-02 |
| Esol solubility (mol/l) | 2.74E-05 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 1.48E-03 |
| Ali solubility (mol/l) | 3.84E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.62 |
| Silicos-it solubility (mg/ml) | 9.31E-05 |
| Silicos-it solubility (mol/l) | 2.42E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 1 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.596 |
| Logd | 3.774 |
| Logp | 4.232 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.75E-05 |
| Ppb | 0.9826 |
| Vdss | 0.329 |
| Fu | 0.0136 |
| Cyp1a2-inh | 0.886 |
| Cyp1a2-sub | 0.452 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.161 |
| Cl | 4.636 |
| T12 | 0.171 |
| H-ht | 0.882 |
| Dili | 0.965 |
| Roa | 0.598 |
| Fdamdd | 0.938 |
| Skinsen | 0.71 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.88 |
| Bcf | 1.531 |
| Igc50 | 4.767 |
| Lc50 | 5.576 |
| Lc50dm | 5.133 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.107 |
| Nr-ahr | 0.543 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.464 |
| Nr-ppar-gamma | 0.987 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.888 |
| Vol | 379.635 |
| Dense | 1.014 |
| Flex | 26 |
| Nstereo | 0.192 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.49 |
| Fsp3 | 2.61 |
| Mce-18 | 0.19 |
| Natural product-likeness | 56 |
| Alarm nmr | -1.707 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |