| General Information | |
|---|---|
| ZINC ID | ZINC000084652900 |
| Molecular Weight (Da) | 639 |
| SMILES | CCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 |
| Molecular Formula | C33Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 173.892 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 43 |
| LogP | 8.172 |
| Activity (Ki) in nM | 2754.229 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.191 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.89 |
| Xlogp3 | 7.83 |
| Wlogp | 7.55 |
| Mlogp | 5.69 |
| Silicos-it log p | 7.1 |
| Consensus log p | 6.61 |
| Esol log s | -8.4 |
| Esol solubility (mg/ml) | 0.00000252 |
| Esol solubility (mol/l) | 3.94E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.34 |
| Ali solubility (mg/ml) | 0.00000029 |
| Ali solubility (mol/l) | 4.56E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.16 |
| Silicos-it solubility (mg/ml) | 4.46E-10 |
| Silicos-it solubility (mol/l) | 6.98E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.134 |
| Logd | 5.319 |
| Logp | 6.942 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 4.91E-06 |
| Ppb | 0.9844 |
| Vdss | 0.807 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.675 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.487 |
| Cl | 2.765 |
| T12 | 0.015 |
| H-ht | 0.603 |
| Dili | 0.947 |
| Roa | 0.778 |
| Fdamdd | 0.479 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.05 |
| Bcf | 1.99 |
| Igc50 | 5.18 |
| Lc50 | 6.056 |
| Lc50dm | 5.777 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.418 |
| Nr-er | 0.621 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.876 |
| Vol | 620.465 |
| Dense | 1.027 |
| Flex | 0.355 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.192 |
| Synth | 2.815 |
| Fsp3 | 0.303 |
| Mce-18 | 69.209 |
| Natural product-likeness | -1.365 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |