| General Information | |
|---|---|
| ZINC ID | ZINC000299832170 |
| Molecular Weight (Da) | 433 |
| SMILES | Cc1cc2c(s1)Cc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C20Cl2N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.957 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.806 |
| Activity (Ki) in nM | 38.019 |
| 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 | 0.8154608 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.03 |
| Xlogp3 | 5.26 |
| Wlogp | 4.48 |
| Mlogp | 4.22 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.65 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 0.000434 |
| Esol solubility (mol/l) | 0.000001 |
| Esol class | Moderately |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 0.0000957 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000495 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.21 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.249 |
| Logd | 4.409 |
| Logp | 4.562 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.24E-05 |
| Ppb | 0.9998 |
| Vdss | 1.536 |
| Fu | 0.0162 |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.801 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.878 |
| Cl | 7.756 |
| T12 | 0.035 |
| H-ht | 0.898 |
| Dili | 0.957 |
| Roa | 0.716 |
| Fdamdd | 0.654 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.816 |
| Bcf | 1.803 |
| Igc50 | 4.26 |
| Lc50 | 6.194 |
| Lc50dm | 5.209 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.815 |
| Nr-er-lbd | 0.293 |
| Nr-ppar-gamma | 0.913 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.342 |
| Sr-hse | 0.639 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.94 |
| Vol | 392.311 |
| Dense | 1.101 |
| Flex | 0.16 |
| 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 | 0.502 |
| Synth | 2.889 |
| Fsp3 | 0.3 |
| Mce-18 | 64.385 |
| Natural product-likeness | -1.761 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |