| General Information | |
|---|---|
| ZINC ID | ZINC000027711054 |
| Molecular Weight (Da) | 516 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NCCN3CCC[C@@H]3CCN)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C26Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.924 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 4.83 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 85.41 |
| 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 | 0.95925718 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.89 |
| Xlogp3 | 4.76 |
| Wlogp | 4.33 |
| Mlogp | 3.26 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.39 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000939 |
| Esol solubility (mol/l) | 0.00000182 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.000268 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.00000175 |
| Silicos-it solubility (mol/l) | 3.40E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.72 |
| Logd | 3.69 |
| Logp | 4.316 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 89.69% |
| Vdss | 2.429 |
| Fu | 7.17% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.512 |
| Cyp2c19-sub | 0.832 |
| Cl | 7.888 |
| T12 | 0.053 |
| H-ht | 0.635 |
| Dili | 0.912 |
| Roa | 0.251 |
| Fdamdd | 0.486 |
| Skinsen | 0.19 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.607 |
| Bcf | 2 |
| Igc50 | 4.754 |
| Lc50 | 5.794 |
| Lc50dm | 6.17 |
| Nr-ar | 0.1 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.879 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.376 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.419 |
| Sr-p53 | 0.845 |
| Vol | 503.285 |
| Dense | 1.024 |
| Flex | 0.435 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.431 |
| Synth | 3.011 |
| Fsp3 | 0.385 |
| Mce-18 | 77.333 |
| Natural product-likeness | -1.247 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |