| General Information | |
|---|---|
| ZINC ID | ZINC000084669989 |
| Molecular Weight (Da) | 535 |
| SMILES | CCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 |
| Molecular Formula | C25Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.662 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 6.083 |
| Activity (Ki) in nM | 5754.399 |
| Polar Surface Area (PSA) | 79.26 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8826484 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.7 |
| Xlogp3 | 5.66 |
| Wlogp | 5.35 |
| Mlogp | 4.41 |
| Silicos-it log p | 4.74 |
| Consensus log p | 4.97 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.00015 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 0.0000436 |
| Ali solubility (mol/l) | 8.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.75 |
| Silicos-it solubility (mg/ml) | 0.00000095 |
| Silicos-it solubility (mol/l) | 1.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.355 |
| Logd | 4.257 |
| Logp | 5.234 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 8.57E-06 |
| Ppb | 0.9859 |
| Vdss | 1.395 |
| Fu | 0.0241 |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.798 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.648 |
| Cl | 4.777 |
| T12 | 0.044 |
| H-ht | 0.709 |
| Dili | 0.952 |
| Roa | 0.921 |
| Fdamdd | 0.456 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.037 |
| Bcf | 1.528 |
| Igc50 | 3.945 |
| Lc50 | 5.37 |
| Lc50dm | 5.429 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.867 |
| Nr-aromatase | 0.901 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.265 |
| Sr-are | 0.859 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.212 |
| Sr-mmp | 0.618 |
| Sr-p53 | 0.895 |
| Vol | 498.563 |
| Dense | 1.069 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.439 |
| Synth | 2.489 |
| Fsp3 | 0.32 |
| Mce-18 | 57.576 |
| Natural product-likeness | -1.688 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |