| General Information | |
|---|---|
| ZINC ID | ZINC000205098001 |
| Molecular Weight (Da) | 421 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1 |
| Molecular Formula | C24N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.338 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.699 |
| Activity (Ki) in nM | 112.202 |
| 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 | 1.04622566 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.29 |
| Xlogp3 | 4.63 |
| Wlogp | 4.68 |
| Mlogp | 3.64 |
| Silicos-it log p | 4.29 |
| Consensus log p | 4.11 |
| Esol log s | -5.64 |
| Esol solubility (mg/ml) | 9.73E-04 |
| Esol solubility (mol/l) | 2.31E-06 |
| Esol class | Moderately |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 9.21E-05 |
| Ali solubility (mol/l) | 2.18E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.5 |
| Silicos-it solubility (mg/ml) | 1.32E-06 |
| Silicos-it solubility (mol/l) | 3.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.668 |
| Logd | 4.088 |
| Logp | 4.753 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.18E-05 |
| Ppb | 0.9956 |
| Vdss | 0.277 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.88 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.63 |
| T12 | 0.146 |
| H-ht | 0.922 |
| Dili | 0.983 |
| Roa | 0.541 |
| Fdamdd | 0.933 |
| Skinsen | 0.679 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.705 |
| Bcf | 1.532 |
| Igc50 | 4.973 |
| Lc50 | 6.3 |
| Lc50dm | 5.289 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.42 |
| Nr-ahr | 0.584 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.575 |
| Nr-er-lbd | 0.615 |
| Nr-ppar-gamma | 0.989 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.883 |
| Vol | 423.614 |
| Dense | 0.994 |
| Flex | 29 |
| Nstereo | 0.172 |
| 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 | 0.386 |
| Fsp3 | 2.457 |
| Mce-18 | 0.042 |
| Natural product-likeness | 25 |
| Alarm nmr | -1.591 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |