| General Information | |
|---|---|
| ZINC ID | ZINC000049898272 |
| Molecular Weight (Da) | 623 |
| SMILES | Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)o3)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C29Cl4N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 164.573 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| LogP | 7.251 |
| Activity (Ki) in nM | 1479.108 |
| Polar Surface Area (PSA) | 87.45 |
| 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 | 0.949 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 33 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.37 |
| Xlogp3 | 7.51 |
| Wlogp | 7.86 |
| Mlogp | 6.05 |
| Silicos-it log p | 6.99 |
| Consensus log p | 6.56 |
| Esol log s | -8.57 |
| Esol solubility (mg/ml) | 0.00000168 |
| Esol solubility (mol/l) | 2.69E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.18 |
| Ali solubility (mg/ml) | 0.00000041 |
| Ali solubility (mol/l) | 6.60E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.46 |
| Silicos-it solubility (mg/ml) | 2.17E-10 |
| Silicos-it solubility (mol/l) | 3.48E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| 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 | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.927 |
| Logd | 5.547 |
| Logp | 6.277 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 8.47E-06 |
| Ppb | 0.9759 |
| Vdss | 4.298 |
| Fu | 0.0232 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.169 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.627 |
| T12 | 0.016 |
| H-ht | 0.192 |
| Dili | 0.992 |
| Roa | 0.846 |
| Fdamdd | 0.65 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.958 |
| Bcf | 2.499 |
| Igc50 | 5.105 |
| Lc50 | 6.972 |
| Lc50dm | 4.459 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.336 |
| Nr-ahr | 0.808 |
| Nr-aromatase | 0.997 |
| Nr-er | 0.905 |
| Nr-er-lbd | 0.814 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.96 |
| Sr-atad5 | 0.182 |
| Sr-hse | 0.237 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.959 |
| Vol | 557.31 |
| Dense | 1.114 |
| 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 | 0.18 |
| Synth | 3.053 |
| Fsp3 | 0.138 |
| Mce-18 | 82.909 |
| Natural product-likeness | -1.159 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |