| General Information | |
|---|---|
| ZINC ID | ZINC000045337442 |
| Molecular Weight (Da) | 519 |
| SMILES | N#CCc1c(C(=O)N[C@H](Cc2ccccc2)C(=O)O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C27Cl2N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.229 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 5.908 |
| Activity (Ki) in nM | 4466.84 |
| Polar Surface Area (PSA) | 108.01 |
| 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 | 1.31536948 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.41 |
| Xlogp3 | 5.66 |
| Wlogp | 5.34 |
| Mlogp | 3.65 |
| Silicos-it log p | 5.33 |
| Consensus log p | 4.68 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 0.000162 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.69 |
| Ali solubility (mg/ml) | 0.0000105 |
| Ali solubility (mol/l) | 2.03E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.31 |
| Silicos-it solubility (mg/ml) | 0.00000025 |
| Silicos-it solubility (mol/l) | 4.89E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.352 |
| Logd | 3.852 |
| Logp | 4.429 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.92% |
| Vdss | 0.367 |
| Fu | 0.65% |
| Cyp1a2-inh | 0.296 |
| Cyp1a2-sub | 0.043 |
| Cyp2c19-inh | 0.632 |
| Cyp2c19-sub | 0.053 |
| Cl | 0.605 |
| T12 | 0.234 |
| H-ht | 0.703 |
| Dili | 0.989 |
| Roa | 0.944 |
| Fdamdd | 0.132 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.814 |
| Bcf | 0.599 |
| Igc50 | 4.236 |
| Lc50 | 5.395 |
| Lc50dm | 5.062 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.457 |
| Nr-ahr | 0.735 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.61 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.351 |
| Sr-hse | 0.464 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.935 |
| Vol | 502.555 |
| 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 | 0.327 |
| Synth | 2.892 |
| Fsp3 | 0.111 |
| Mce-18 | 48 |
| Natural product-likeness | -1.004 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |