| General Information | |
|---|---|
| ZINC ID | ZINC000049757109 |
| Molecular Weight (Da) | 558 |
| SMILES | N#CC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1 |
| Molecular Formula | C30H25Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 154.141 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 5.51 |
| Activity (Ki) in nM | 0.1096 |
| Polar Surface Area (PSA) | 105.01 |
| 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 | 1.152 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.35 |
| Xlogp3 | 5.11 |
| Wlogp | 5.19 |
| Mlogp | 3.81 |
| Silicos-it log p | 5.46 |
| Consensus log p | 4.58 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 0.000178 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000487 |
| Ali solubility (mol/l) | 8.73E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.69 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.652 |
| Logd | 3.9 |
| Logp | 4.029 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.38% |
| Vdss | 0.598 |
| Fu | 2.73% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.128 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.23 |
| T12 | 0.094 |
| H-ht | 0.357 |
| Dili | 0.97 |
| Roa | 0.962 |
| Fdamdd | 0.826 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.964 |
| Bcf | 1.578 |
| Igc50 | 3.935 |
| Lc50 | 6.015 |
| Lc50dm | 4.643 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.879 |
| Nr-ahr | 0.363 |
| Nr-aromatase | 0.512 |
| Nr-er | 0.823 |
| Nr-er-lbd | 0.746 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.601 |
| Sr-p53 | 0.963 |
| Vol | 548.093 |
| Dense | 1.017 |
| Flex | 0.219 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.334 |
| Synth | 2.771 |
| Fsp3 | 0.2 |
| Mce-18 | 68.333 |
| Natural product-likeness | -1.192 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |