| General Information | |
|---|---|
| ZINC ID | ZINC000058591870 |
| Molecular Weight (Da) | 605 |
| SMILES | Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn2-c2ccccc2Cl)cc1 |
| Molecular Formula | C29Cl3N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 166.211 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| LogP | 7.145 |
| Activity (Ki) in nM | 263.027 |
| Polar Surface Area (PSA) | 102.55 |
| 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 | 1.083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 33 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.59 |
| Xlogp3 | 7.5 |
| Wlogp | 7.67 |
| Mlogp | 5.57 |
| Silicos-it log p | 7.59 |
| Consensus log p | 6.59 |
| Esol log s | -8.46 |
| Esol solubility (mg/ml) | 0.00000208 |
| Esol solubility (mol/l) | 3.43E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.49 |
| Ali solubility (mg/ml) | 0.00000019 |
| Ali solubility (mol/l) | 3.25E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.92 |
| Silicos-it solubility (mg/ml) | 7.24E-10 |
| Silicos-it solubility (mol/l) | 1.20E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.1 |
| Logd | 5.836 |
| Logp | 6.321 |
| F (20%) | 0.001 |
| F (30%) | 0.042 |
| Mdck | 1.56E-05 |
| Ppb | 0.9828 |
| Vdss | 2.859 |
| Fu | 0.0253 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.074 |
| Cl | 4.39 |
| T12 | 0.01 |
| H-ht | 0.299 |
| Dili | 0.992 |
| Roa | 0.633 |
| Fdamdd | 0.542 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.421 |
| Bcf | 2.494 |
| Igc50 | 4.832 |
| Lc50 | 6.629 |
| Lc50dm | 4.734 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.579 |
| Nr-ahr | 0.867 |
| Nr-aromatase | 0.995 |
| Nr-er | 0.868 |
| Nr-er-lbd | 0.868 |
| Nr-ppar-gamma | 0.982 |
| Sr-are | 0.968 |
| Sr-atad5 | 0.223 |
| Sr-hse | 0.326 |
| Sr-mmp | 0.987 |
| Sr-p53 | 0.973 |
| Vol | 551.817 |
| Dense | 1.093 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.186 |
| Synth | 3.044 |
| Fsp3 | 0.138 |
| Mce-18 | 80.727 |
| Natural product-likeness | -1.249 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |