| General Information | |
|---|---|
| ZINC ID | ZINC000028900422 |
| Molecular Weight (Da) | 437 |
| SMILES | Cc1ccc(-c2ncc(C(=O)N[C@@H](C(N)=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C27N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.847 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.573 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 97.97 |
| 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 | 1.11200285 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.59 |
| Xlogp3 | 4.09 |
| Wlogp | 4.06 |
| Mlogp | 2.07 |
| Silicos-it log p | 4.97 |
| Consensus log p | 3.75 |
| Esol log s | -5.2 |
| Esol solubility (mg/ml) | 0.00276 |
| Esol solubility (mol/l) | 0.00000632 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000613 |
| Ali solubility (mol/l) | 0.0000014 |
| Ali class | Moderately |
| Silicos-it logsw | -9.51 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 3.13E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.613 |
| Logd | 4.108 |
| Logp | 4.471 |
| F (20%) | 0.011 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 98.89% |
| Vdss | 1.463 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.208 |
| Cyp1a2-sub | 0.089 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.646 |
| T12 | 0.035 |
| H-ht | 0.86 |
| Dili | 0.988 |
| Roa | 0.054 |
| Fdamdd | 0.38 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.255 |
| Bcf | 1.189 |
| Igc50 | 4.548 |
| Lc50 | 5.615 |
| Lc50dm | 5.436 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.831 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.604 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.974 |
| Sr-are | 0.703 |
| Sr-atad5 | 0.851 |
| Sr-hse | 0.265 |
| Sr-mmp | 0.637 |
| Sr-p53 | 0.845 |
| Vol | 465.979 |
| Dense | 0.936 |
| Flex | 0.269 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.468 |
| Synth | 2.668 |
| Fsp3 | 0.111 |
| Mce-18 | 46 |
| Natural product-likeness | -0.897 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |