| General Information | |
|---|---|
| ZINC ID | ZINC000028525858 |
| Molecular Weight (Da) | 476 |
| SMILES | CCN(CC)S(=O)(=O)/N=C(/NC(C)C)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
| Molecular Formula | C23Cl1N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.923 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 4.145 |
| Activity (Ki) in nM | 1.9953 |
| Polar Surface Area (PSA) | 85.75 |
| 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 | 1.04 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.4 |
| Xlogp3 | 4.62 |
| Wlogp | 4.4 |
| Mlogp | 4.18 |
| Silicos-it log p | 3.48 |
| Consensus log p | 4.02 |
| Esol log s | -5.39 |
| Esol solubility (mg/ml) | 0.00196 |
| Esol solubility (mol/l) | 0.00000412 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.00034 |
| Ali solubility (mol/l) | 0.00000071 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.16 |
| Silicos-it solubility (mg/ml) | 0.0000329 |
| Silicos-it solubility (mol/l) | 0.00000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.953 |
| Logd | 4.095 |
| Logp | 4.111 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 96.96% |
| Vdss | 0.836 |
| Fu | 3.45% |
| Cyp1a2-inh | 0.379 |
| Cyp1a2-sub | 0.76 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.879 |
| Cl | 6.5 |
| T12 | 0.098 |
| H-ht | 0.867 |
| Dili | 0.994 |
| Roa | 0.066 |
| Fdamdd | 0.084 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.283 |
| Bcf | 2.007 |
| Igc50 | 4.809 |
| Lc50 | 6.534 |
| Lc50dm | 5.534 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.855 |
| Nr-aromatase | 0.995 |
| Nr-er | 0.619 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.822 |
| Sr-are | 0.145 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.919 |
| Sr-mmp | 0.969 |
| Sr-p53 | 0.87 |
| Vol | 465.887 |
| Dense | 1.02 |
| Flex | 0.45 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.483 |
| Synth | 3.386 |
| Fsp3 | 0.391 |
| Mce-18 | 65.625 |
| Natural product-likeness | -1.02 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |