| General Information | |
|---|---|
| ZINC ID | ZINC000049708716 |
| Molecular Weight (Da) | 599 |
| SMILES | O=S(=O)(/N=C(NCCCCN1CCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 |
| Molecular Formula | C30Cl2N5O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 162.715 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 40 |
| LogP | 6.613 |
| Activity (Ki) in nM | 12.5893 |
| 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 | 0.867 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 5.29 |
| Xlogp3 | 6.6 |
| Wlogp | 5.95 |
| Mlogp | 5.68 |
| Silicos-it log p | 5.96 |
| Consensus log p | 5.89 |
| Esol log s | -7.32 |
| Esol solubility (mg/ml) | 0.0000289 |
| Esol solubility (mol/l) | 4.83E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.2 |
| Ali solubility (mg/ml) | 0.00000377 |
| Ali solubility (mol/l) | 6.30E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.47 |
| Silicos-it solubility (mg/ml) | 2.04E-08 |
| Silicos-it solubility (mol/l) | 3.41E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.619 |
| Logd | 3.967 |
| Logp | 5.167 |
| F (20%) | 0.002 |
| F (30%) | 0.103 |
| Mdck | - |
| Ppb | 98.79% |
| Vdss | 2.67 |
| Fu | 3.09% |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.644 |
| Cyp2c19-sub | 0.741 |
| Cl | 1.367 |
| T12 | 0.014 |
| H-ht | 0.662 |
| Dili | 0.972 |
| Roa | 0.234 |
| Fdamdd | 0.837 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.798 |
| Bcf | 1.083 |
| Igc50 | 5.071 |
| Lc50 | 6.361 |
| Lc50dm | 5.005 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.345 |
| Nr-aromatase | 0.508 |
| Nr-er | 0.784 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.111 |
| Sr-are | 0.749 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.497 |
| Vol | 577.148 |
| Dense | 1.035 |
| Flex | 0.355 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.186 |
| Synth | 3.241 |
| Fsp3 | 0.333 |
| Mce-18 | 92.4 |
| Natural product-likeness | -1.05 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |