| General Information | |
|---|---|
| ZINC ID | ZINC000045245752 |
| Molecular Weight (Da) | 448 |
| SMILES | C[C@H](NC(=O)C(C)(C)Nc1ccncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C25Cl1N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.767 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.891 |
| Activity (Ki) in nM | 48.9779 |
| Polar Surface Area (PSA) | 90.7 |
| 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 | 0.867 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.11 |
| Xlogp3 | 4.94 |
| Wlogp | 4.53 |
| Mlogp | 2.75 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.05 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00126 |
| Esol solubility (mol/l) | 0.00000281 |
| Esol class | Moderately |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 0.000117 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.03 |
| Silicos-it solubility (mg/ml) | 0.00000041 |
| Silicos-it solubility (mol/l) | 9.33E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.891 |
| Logd | 3.714 |
| Logp | 4.446 |
| F (20%) | 0.003 |
| F (30%) | 0 |
| Mdck | - |
| Ppb | 94.44% |
| Vdss | 1.214 |
| Fu | 4.36% |
| Cyp1a2-inh | 0.836 |
| Cyp1a2-sub | 0.144 |
| Cyp2c19-inh | 0.969 |
| Cyp2c19-sub | 0.353 |
| Cl | 7.421 |
| T12 | 0.254 |
| H-ht | 0.848 |
| Dili | 0.935 |
| Roa | 0.637 |
| Fdamdd | 0.905 |
| Skinsen | 0.478 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.851 |
| Bcf | 0.75 |
| Igc50 | 3.549 |
| Lc50 | 4.493 |
| Lc50dm | 4.553 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.582 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.377 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.601 |
| Sr-p53 | 0.042 |
| Vol | 462.634 |
| Dense | 0.967 |
| Flex | 0.381 |
| 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 | 3.905 |
| Fsp3 | 0.28 |
| Mce-18 | 40 |
| Natural product-likeness | -0.763 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |