| General Information | |
|---|---|
| ZINC ID | ZINC000072141193 |
| Molecular Weight (Da) | 468 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4ncc5c4CCCC5)cc3F)CC2)on1 |
| Molecular Formula | C24F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.499 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 3.326 |
| Activity (Ki) in nM | 26.9153 |
| Polar Surface Area (PSA) | 111.28 |
| 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 | 0.749 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.42 |
| Xlogp3 | 3.17 |
| Wlogp | 3.06 |
| Mlogp | 2.31 |
| Silicos-it log p | 3.45 |
| Consensus log p | 3.08 |
| Esol log s | -4.49 |
| Esol solubility (mg/ml) | 0.0151 |
| Esol solubility (mol/l) | 0.0000324 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 0.00311 |
| Ali solubility (mol/l) | 0.00000664 |
| Ali class | Moderately |
| Silicos-it logsw | -6.91 |
| Silicos-it solubility (mg/ml) | 0.000057 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.9 |
| 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 | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.041 |
| Logd | 3.407 |
| Logp | 3.544 |
| F (20%) | 0.001 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 92.16% |
| Vdss | 1.057 |
| Fu | 4.93% |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.666 |
| Cyp2c19-inh | 0.667 |
| Cyp2c19-sub | 0.778 |
| Cl | 1.614 |
| T12 | 0.065 |
| H-ht | 0.949 |
| Dili | 0.976 |
| Roa | 0.802 |
| Fdamdd | 0.956 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.832 |
| Bcf | 0.608 |
| Igc50 | 2.599 |
| Lc50 | 4.83 |
| Lc50dm | 5.741 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.842 |
| Nr-aromatase | 0.06 |
| Nr-er | 0.429 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.053 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.58 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.228 |
| Sr-p53 | 0.632 |
| Vol | 453.362 |
| Dense | 1.031 |
| Flex | 0.346 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.553 |
| Synth | 3.451 |
| Fsp3 | 0.417 |
| Mce-18 | 98.941 |
| Natural product-likeness | -1.79 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |