| General Information | |
|---|---|
| ZINC ID | ZINC000072111152 |
| Molecular Weight (Da) | 484 |
| SMILES | C[C@@H](NC(=O)C1(NC(=O)c2cncs2)CC1)c1ccc(-n2nc(Cl)c3ccccc32)cc1F |
| Molecular Formula | C23Cl1F1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.464 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 3.495 |
| Activity (Ki) in nM | 0.537 |
| Polar Surface Area (PSA) | 117.15 |
| 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 | 0.984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.55 |
| Xlogp3 | 4.52 |
| Wlogp | 4.45 |
| Mlogp | 3.01 |
| Silicos-it log p | 4.93 |
| Consensus log p | 4.09 |
| Esol log s | -5.61 |
| Esol solubility (mg/ml) | 0.00119 |
| Esol solubility (mol/l) | 0.00000246 |
| Esol class | Moderately |
| Ali log s | -6.7 |
| Ali solubility (mg/ml) | 0.0000962 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000476 |
| Silicos-it solubility (mol/l) | 9.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.801 |
| Logd | 3.439 |
| Logp | 3.73 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 95.87% |
| Vdss | 1.488 |
| Fu | 2.25% |
| Cyp1a2-inh | 0.521 |
| Cyp1a2-sub | 0.594 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.286 |
| Cl | 1.899 |
| T12 | 0.052 |
| H-ht | 0.928 |
| Dili | 0.98 |
| Roa | 0.393 |
| Fdamdd | 0.955 |
| Skinsen | 0.187 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.89 |
| Bcf | 0.57 |
| Igc50 | 3.253 |
| Lc50 | 4.94 |
| Lc50dm | 4.885 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.807 |
| Nr-er | 0.585 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.874 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.812 |
| Sr-hse | 0.448 |
| Sr-mmp | 0.785 |
| Sr-p53 | 0.962 |
| Vol | 446.933 |
| Dense | 1.081 |
| Flex | 0.308 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.425 |
| Synth | 3.366 |
| Fsp3 | 0.217 |
| Mce-18 | 93.214 |
| Natural product-likeness | -1.609 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |