| General Information | |
|---|---|
| ZINC ID | ZINC000068248204 |
| Molecular Weight (Da) | 498 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4nc(Cl)c5ccccc54)cc3F)CC2)on1 |
| Molecular Formula | C24Cl1F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.18 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 4.018 |
| Activity (Ki) in nM | 0.6761 |
| 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 | 0.957 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.95 |
| Xlogp3 | 4.24 |
| Wlogp | 3.99 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.56 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00186 |
| Esol solubility (mol/l) | 0.00000374 |
| Esol class | Moderately |
| Ali log s | -6.29 |
| Ali solubility (mg/ml) | 0.000257 |
| Ali solubility (mol/l) | 0.00000051 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.06 |
| Silicos-it solubility (mg/ml) | 0.00000431 |
| Silicos-it solubility (mol/l) | 8.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.714 |
| Logd | 3.743 |
| Logp | 3.863 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 96.87% |
| Vdss | 0.942 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.316 |
| Cyp1a2-sub | 0.486 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.758 |
| Cl | 1.772 |
| T12 | 0.035 |
| H-ht | 0.959 |
| Dili | 0.982 |
| Roa | 0.269 |
| Fdamdd | 0.935 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.873 |
| Bcf | 0.819 |
| Igc50 | 3.482 |
| Lc50 | 5.342 |
| Lc50dm | 6.159 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.107 |
| Nr-er | 0.556 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.824 |
| Sr-atad5 | 0.655 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.516 |
| Sr-p53 | 0.89 |
| Vol | 463.3 |
| Dense | 1.073 |
| 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 | 0.4 |
| Synth | 3.369 |
| Fsp3 | 0.25 |
| Mce-18 | 96 |
| Natural product-likeness | -1.648 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |