| General Information | |
|---|---|
| ZINC ID | ZINC000299833024 |
| Molecular Weight (Da) | 447 |
| SMILES | Cc1csc2c1-c1c(c(C(=O)NN3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2 |
| Molecular Formula | C21Cl2N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.7 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 5.466 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82933366 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.15 |
| Xlogp3 | 5.58 |
| Wlogp | 4.87 |
| Mlogp | 4.43 |
| Silicos-it log p | 5.47 |
| Consensus log p | 4.9 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000238 |
| Esol solubility (mol/l) | 0.00000053 |
| Esol class | Poorly sol |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 0.000046 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.0000278 |
| Silicos-it solubility (mol/l) | 6.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.775 |
| Logd | 4.732 |
| Logp | 4.87 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.18E-05 |
| Ppb | 0.9939 |
| Vdss | 1.493 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.894 |
| Cl | 7.97 |
| T12 | 0.034 |
| H-ht | 0.958 |
| Dili | 0.963 |
| Roa | 0.572 |
| Fdamdd | 0.434 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.925 |
| Bcf | 1.631 |
| Igc50 | 4.678 |
| Lc50 | 6.685 |
| Lc50dm | 5.265 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.96 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.783 |
| Nr-er-lbd | 0.491 |
| Nr-ppar-gamma | 0.721 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.138 |
| Sr-hse | 0.715 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.957 |
| Vol | 409.607 |
| Dense | 1.089 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.467 |
| Synth | 2.968 |
| Fsp3 | 0.333 |
| Mce-18 | 65.571 |
| Natural product-likeness | -1.614 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |