| General Information | |
|---|---|
| ZINC ID | ZINC000043072035 |
| Molecular Weight (Da) | 435 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(C2CC2)cc1 |
| Molecular Formula | C25Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.736 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.175 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.084 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.35 |
| Xlogp3 | 6.14 |
| Wlogp | 5.07 |
| Mlogp | 4.75 |
| Silicos-it log p | 4.74 |
| Consensus log p | 5.01 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 0.000167 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.98 |
| Ali solubility (mg/ml) | 0.000046 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 0.00000949 |
| Silicos-it solubility (mol/l) | 2.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.237 |
| Logd | 4.493 |
| Logp | 5.563 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.46% |
| Vdss | 1.265 |
| Fu | 1.71% |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.844 |
| Cl | 5.341 |
| T12 | 0.021 |
| H-ht | 0.867 |
| Dili | 0.936 |
| Roa | 0.965 |
| Fdamdd | 0.761 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.85 |
| Bcf | 2.212 |
| Igc50 | 4.898 |
| Lc50 | 5.919 |
| Lc50dm | 5.897 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.724 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.792 |
| Nr-er-lbd | 0.128 |
| Nr-ppar-gamma | 0.548 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.094 |
| Sr-hse | 0.57 |
| Sr-mmp | 0.921 |
| Sr-p53 | 0.909 |
| Vol | 442.434 |
| Dense | 0.981 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.576 |
| Synth | 2.465 |
| Fsp3 | 0.36 |
| Mce-18 | 64.235 |
| Natural product-likeness | -1.179 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |