| General Information | |
|---|---|
| ZINC ID | ZINC000045254788 |
| Molecular Weight (Da) | 455 |
| SMILES | C[C@H](NC(=O)C(C)(C)NCCCN(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C26Cl1N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.083 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 32 |
| LogP | 4.474 |
| Activity (Ki) in nM | 2951.21 |
| Polar Surface Area (PSA) | 68.16 |
| 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 | 0.729 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.59 |
| Xlogp3 | 4.61 |
| Wlogp | 4.36 |
| Mlogp | 3.3 |
| Silicos-it log p | 5.37 |
| Consensus log p | 4.45 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 0.00405 |
| Esol solubility (mol/l) | 0.00000889 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 0.000779 |
| Ali solubility (mol/l) | 0.00000171 |
| Ali class | Moderately |
| Silicos-it logsw | -8.58 |
| Silicos-it solubility (mg/ml) | 0.00000121 |
| Silicos-it solubility (mol/l) | 2.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.629 |
| Logd | 3.453 |
| Logp | 4.354 |
| F (20%) | 0.006 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 78.11% |
| Vdss | 3.615 |
| Fu | 24.41% |
| Cyp1a2-inh | 0.04 |
| Cyp1a2-sub | 0.897 |
| Cyp2c19-inh | 0.207 |
| Cyp2c19-sub | 0.972 |
| Cl | 7.536 |
| T12 | 0.072 |
| H-ht | 0.595 |
| Dili | 0.047 |
| Roa | 0.854 |
| Fdamdd | 0.857 |
| Skinsen | 0.48 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.956 |
| Bcf | 0.672 |
| Igc50 | 3.198 |
| Lc50 | 4.253 |
| Lc50dm | 3.946 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.437 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.102 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.107 |
| Sr-p53 | 0.006 |
| Vol | 485.399 |
| Dense | 0.936 |
| Flex | 0.857 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.495 |
| Synth | 3.315 |
| Fsp3 | 0.462 |
| Mce-18 | 34 |
| Natural product-likeness | -1.003 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |