| General Information | |
|---|---|
| ZINC ID | ZINC000095577638 |
| Molecular Weight (Da) | 538 |
| SMILES | CCCCNC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C27Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.529 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 6.245 |
| Activity (Ki) in nM | 1548.817 |
| Polar Surface Area (PSA) | 87.97 |
| 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 | 0.944 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.31 |
| Xlogp3 | 6.03 |
| Wlogp | 5.48 |
| Mlogp | 4.65 |
| Silicos-it log p | 4.29 |
| Consensus log p | 4.95 |
| Esol log s | -6.8 |
| Esol solubility (mg/ml) | 0.0000847 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.66 |
| Ali solubility (mg/ml) | 0.0000119 |
| Ali solubility (mol/l) | 2.21E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.53 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 2.94E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.215 |
| Logd | 4.424 |
| Logp | 5.091 |
| F (20%) | 0.002 |
| F (30%) | 0.015 |
| Mdck | 3.15E-05 |
| Ppb | 0.9641 |
| Vdss | 1.144 |
| Fu | 0.03 |
| Cyp1a2-inh | 0.559 |
| Cyp1a2-sub | 0.284 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.22 |
| Cl | 4.33 |
| T12 | 0.088 |
| H-ht | 0.823 |
| Dili | 0.969 |
| Roa | 0.698 |
| Fdamdd | 0.933 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.715 |
| Bcf | 1.449 |
| Igc50 | 4.706 |
| Lc50 | 5.461 |
| Lc50dm | 4.837 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.539 |
| Nr-er | 0.419 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.687 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.645 |
| Sr-hse | 0.418 |
| Sr-mmp | 0.767 |
| Sr-p53 | 0.886 |
| Vol | 519.954 |
| Dense | 1.033 |
| Flex | 0.31 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.288 |
| Synth | 2.584 |
| Fsp3 | 0.333 |
| Mce-18 | 61.5 |
| Natural product-likeness | -1.675 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |