| General Information | |
|---|---|
| ZINC ID | ZINC000045347480 |
| Molecular Weight (Da) | 487 |
| SMILES | N=C(Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO |
| Molecular Formula | C23Cl2N6O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.775 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.804 |
| Activity (Ki) in nM | 1.2882 |
| Polar Surface Area (PSA) | 106.27 |
| 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 | 0.995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.99 |
| Xlogp3 | 4.31 |
| Wlogp | 4.09 |
| Mlogp | 3.96 |
| Silicos-it log p | 3.1 |
| Consensus log p | 4.09 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00181 |
| Esol solubility (mol/l) | 0.00000371 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 0.000271 |
| Ali solubility (mol/l) | 0.00000055 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 0.00003 |
| Silicos-it solubility (mol/l) | 6.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.166 |
| Logd | 3.292 |
| Logp | 3.285 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 97.76% |
| Vdss | 1.269 |
| Fu | 1.97% |
| Cyp1a2-inh | 0.194 |
| Cyp1a2-sub | 0.204 |
| Cyp2c19-inh | 0.756 |
| Cyp2c19-sub | 0.218 |
| Cl | 4.002 |
| T12 | 0.092 |
| H-ht | 0.778 |
| Dili | 0.962 |
| Roa | 0.847 |
| Fdamdd | 0.451 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.935 |
| Bcf | 1.003 |
| Igc50 | 4.127 |
| Lc50 | 5.509 |
| Lc50dm | 5.162 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.669 |
| Nr-er | 0.508 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.57 |
| Sr-are | 0.828 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.029 |
| Sr-mmp | 0.699 |
| Sr-p53 | 0.794 |
| Vol | 459.757 |
| Dense | 1.057 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.208 |
| Synth | 2.736 |
| Fsp3 | 0.261 |
| Mce-18 | 53.931 |
| Natural product-likeness | -1.271 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |