| General Information | |
|---|---|
| ZINC ID | ZINC000045317240 |
| Molecular Weight (Da) | 450 |
| SMILES | Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)n[nH]1 |
| Molecular Formula | C25Cl1N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.133 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.925 |
| Activity (Ki) in nM | 6165.95 |
| Polar Surface Area (PSA) | 93.6 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9641717 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.67 |
| Xlogp3 | 5.35 |
| Wlogp | 4.77 |
| Mlogp | 3.19 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.3 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000714 |
| Esol solubility (mol/l) | 0.00000159 |
| Esol class | Moderately |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000384 |
| Ali solubility (mol/l) | 8.54E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000045 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| Lipinski number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.388 |
| Logd | 3.764 |
| Logp | 4.999 |
| F (20%) | 0.004 |
| F (30%) | 0.001 |
| Mdck | 1.53E-05 |
| Ppb | 0.9582 |
| Vdss | 0.468 |
| Fu | 0.0232 |
| Cyp1a2-inh | 0.639 |
| Cyp1a2-sub | 0.453 |
| Cyp2c19-inh | 0.973 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.477 |
| T12 | 0.061 |
| H-ht | 0.797 |
| Dili | 0.95 |
| Roa | 0.412 |
| Fdamdd | 0.929 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.65 |
| Bcf | 0.61 |
| Igc50 | 3.433 |
| Lc50 | 4.039 |
| Lc50dm | 5.085 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.018 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.498 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.419 |
| Sr-p53 | 0.019 |
| 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 | 1 |
| Toxicophores | 1 |
| Qed | 0.498 |
| Synth | 4 |
| Fsp3 | 0.32 |
| Mce-18 | 42 |
| Natural product-likeness | -0.819 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |