| General Information | |
|---|---|
| ZINC ID | ZINC000045253354 |
| Molecular Weight (Da) | 450 |
| SMILES | C[C@H](NC(=O)C(C)(C)Nc1ccnn1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C25Cl1N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.131 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.849 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 82.74 |
| 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 | 0.78877377 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.2 |
| Xlogp3 | 4.97 |
| Wlogp | 4.48 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.06 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 0.00124 |
| Esol solubility (mol/l) | 0.00000275 |
| Esol class | Moderately |
| Ali log s | -6.45 |
| Ali solubility (mg/ml) | 0.000161 |
| Ali solubility (mol/l) | 0.00000035 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.17 |
| Silicos-it solubility (mg/ml) | 0.00000302 |
| Silicos-it solubility (mol/l) | 6.71E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| 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 | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.355 |
| Logd | 3.604 |
| Logp | 4.908 |
| F (20%) | 0.014 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 95.78% |
| Vdss | 0.811 |
| Fu | 3.67% |
| Cyp1a2-inh | 0.781 |
| Cyp1a2-sub | 0.575 |
| Cyp2c19-inh | 0.972 |
| Cyp2c19-sub | 0.656 |
| Cl | 7.648 |
| T12 | 0.073 |
| H-ht | 0.864 |
| Dili | 0.922 |
| Roa | 0.713 |
| Fdamdd | 0.9 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.259 |
| Bcf | 0.597 |
| Igc50 | 3.33 |
| Lc50 | 3.809 |
| Lc50dm | 4.292 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.064 |
| Nr-er | 0.562 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.556 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.537 |
| Sr-p53 | 0.01 |
| Vol | 465.271 |
| Dense | 0.965 |
| Flex | 0.4 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.569 |
| Synth | 3.919 |
| Fsp3 | 0.32 |
| Mce-18 | 42 |
| Natural product-likeness | -0.805 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |