| General Information | |
|---|---|
| ZINC ID | ZINC000014975664 |
| Molecular Weight (Da) | 395 |
| SMILES | N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1 |
| Molecular Formula | C20Cl1N6O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.721 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.497 |
| Activity (Ki) in nM | 2818.38 |
| Polar Surface Area (PSA) | 78.88 |
| 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 | 0.918 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.37 |
| Xlogp3 | 3.66 |
| Wlogp | 2.94 |
| Mlogp | 2.72 |
| Silicos-it log p | 1.78 |
| Consensus log p | 2.89 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00812 |
| Esol solubility (mol/l) | 0.0000206 |
| Esol class | Moderately |
| Ali log s | -5.01 |
| Ali solubility (mg/ml) | 0.0039 |
| Ali solubility (mol/l) | 0.00000987 |
| Ali class | Moderately |
| Silicos-it logsw | -5.18 |
| Silicos-it solubility (mg/ml) | 0.0026 |
| Silicos-it solubility (mol/l) | 0.00000658 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.55 |
| Logd | 2.559 |
| Logp | 2.613 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 96.74% |
| Vdss | 0.437 |
| Fu | 3.78% |
| Cyp1a2-inh | 0.359 |
| Cyp1a2-sub | 0.501 |
| Cyp2c19-inh | 0.774 |
| Cyp2c19-sub | 0.522 |
| Cl | 7.6 |
| T12 | 0.383 |
| H-ht | 0.969 |
| Dili | 0.981 |
| Roa | 0.596 |
| Fdamdd | 0.877 |
| Skinsen | 0.348 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.846 |
| Bcf | 0.456 |
| Igc50 | 2.988 |
| Lc50 | 3.505 |
| Lc50dm | 4.078 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.957 |
| Nr-er | 0.66 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.117 |
| Sr-hse | 0.704 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.944 |
| Vol | 383.868 |
| Dense | 1.027 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.736 |
| Synth | 2.707 |
| Fsp3 | 0.25 |
| Mce-18 | 50.4 |
| Natural product-likeness | -2.015 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |