| General Information | |
|---|---|
| ZINC ID | ZINC000095595895 |
| Molecular Weight (Da) | 437 |
| SMILES | C[S@@](=O)Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12 |
| Molecular Formula | C23N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.524 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 2.114 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 120.26 |
| 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 | 0.836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.57 |
| Xlogp3 | 2.71 |
| Wlogp | 3.81 |
| Mlogp | 1.56 |
| Silicos-it log p | 2.93 |
| Consensus log p | 2.72 |
| Esol log s | -4.04 |
| Esol solubility (mg/ml) | 0.0397 |
| Esol solubility (mol/l) | 0.0000908 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 0.00564 |
| Ali solubility (mol/l) | 0.0000129 |
| Ali class | Moderately |
| Silicos-it logsw | -7.83 |
| Silicos-it solubility (mg/ml) | 0.00000649 |
| Silicos-it solubility (mol/l) | 1.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.04 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.875 |
| Logd | 2.161 |
| Logp | 2.255 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | 4.67E-05 |
| Ppb | 0.9212 |
| Vdss | 0.836 |
| Fu | 0.0408 |
| Cyp1a2-inh | 0.645 |
| Cyp1a2-sub | 0.287 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.288 |
| Cl | 2.958 |
| T12 | 0.511 |
| H-ht | 0.985 |
| Dili | 0.967 |
| Roa | 0.505 |
| Fdamdd | 0.96 |
| Skinsen | 0.118 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.68 |
| Bcf | 0.531 |
| Igc50 | 3.48 |
| Lc50 | 3.223 |
| Lc50dm | 5.118 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.05 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.92 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.542 |
| Sr-mmp | 0.27 |
| Sr-p53 | 0.018 |
| Vol | 434.64 |
| Dense | 1.003 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.579 |
| Synth | 3.774 |
| Fsp3 | 0.304 |
| Mce-18 | 71.867 |
| Natural product-likeness | -0.842 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |