| General Information | |
|---|---|
| ZINC ID | ZINC000013472850 |
| Molecular Weight (Da) | 410 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(N)cc2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl1N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.047 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.606 |
| Activity (Ki) in nM | 72.4436 |
| Polar Surface Area (PSA) | 76.18 |
| 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 | 0.923 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.57 |
| Xlogp3 | 4.55 |
| Wlogp | 3.84 |
| Mlogp | 3.58 |
| Silicos-it log p | 3.07 |
| Consensus log p | 3.72 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00182 |
| Esol solubility (mol/l) | 0.00000445 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 0.00055 |
| Ali solubility (mol/l) | 0.00000134 |
| Ali class | Moderately |
| Silicos-it logsw | -6.73 |
| Silicos-it solubility (mg/ml) | 0.000077 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.606 |
| Logd | 3.213 |
| Logp | 3.529 |
| F (20%) | 0.002 |
| F (30%) | 0.028 |
| Mdck | - |
| Ppb | 96.91% |
| Vdss | 1.229 |
| Fu | 4.52% |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.37 |
| Cyp2c19-inh | 0.723 |
| Cyp2c19-sub | 0.601 |
| Cl | 8.34 |
| T12 | 0.052 |
| H-ht | 0.763 |
| Dili | 0.946 |
| Roa | 0.812 |
| Fdamdd | 0.346 |
| Skinsen | 0.12 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.949 |
| Bcf | 1.367 |
| Igc50 | 4.305 |
| Lc50 | 5.152 |
| Lc50dm | 6.067 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.844 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.699 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.73 |
| Sr-hse | 0.636 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.946 |
| Vol | 410.099 |
| Dense | 0.998 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.633 |
| Synth | 2.413 |
| Fsp3 | 0.273 |
| Mce-18 | 51.857 |
| Natural product-likeness | -1.285 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |