| General Information | |
|---|---|
| ZINC ID | ZINC000013979847 |
| Molecular Weight (Da) | 404 |
| SMILES | Cc1ccc(-c2ncc(C(=O)N[C@H](CO)CC(C)C)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.845 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.101 |
| Activity (Ki) in nM | 34.6737 |
| Polar Surface Area (PSA) | 75.11 |
| 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 | 0.674 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.16 |
| Xlogp3 | 4.52 |
| Wlogp | 4.56 |
| Mlogp | 2.35 |
| Silicos-it log p | 5.63 |
| Consensus log p | 4.24 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00317 |
| Esol solubility (mol/l) | 0.00000785 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000612 |
| Ali solubility (mol/l) | 0.00000152 |
| Ali class | Moderately |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.00000132 |
| Silicos-it solubility (mol/l) | 3.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.417 |
| Logd | 4.57 |
| Logp | 4.962 |
| F (20%) | 0.008 |
| F (30%) | 0.863 |
| Mdck | - |
| Ppb | 97.56% |
| Vdss | 1.258 |
| Fu | 1.56% |
| Cyp1a2-inh | 0.238 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.698 |
| Cyp2c19-sub | 0.092 |
| Cl | 8.039 |
| T12 | 0.098 |
| H-ht | 0.942 |
| Dili | 0.984 |
| Roa | 0.303 |
| Fdamdd | 0.123 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.3 |
| Bcf | 1.213 |
| Igc50 | 4.413 |
| Lc50 | 5.176 |
| Lc50dm | 5.3 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.541 |
| Nr-aromatase | 0.756 |
| Nr-er | 0.745 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.927 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.863 |
| Sr-hse | 0.676 |
| Sr-mmp | 0.598 |
| Sr-p53 | 0.945 |
| Vol | 439.493 |
| Dense | 0.917 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.606 |
| Synth | 2.72 |
| Fsp3 | 0.32 |
| Mce-18 | 38 |
| Natural product-likeness | -0.526 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |