| General Information | |
|---|---|
| ZINC ID | ZINC000049766406 |
| Molecular Weight (Da) | 576 |
| SMILES | Cc1cccc(C)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1 |
| Molecular Formula | C28Br1Cl1N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 153.979 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 6.003 |
| Activity (Ki) in nM | 6.166 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 1.143 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.43 |
| Xlogp3 | 6.38 |
| Wlogp | 5.99 |
| Mlogp | 4.71 |
| Silicos-it log p | 5.68 |
| Consensus log p | 5.44 |
| Esol log s | -7.46 |
| Esol solubility (mg/ml) | 0.0000199 |
| Esol solubility (mol/l) | 3.45E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000909 |
| Ali solubility (mol/l) | 1.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.9 |
| Silicos-it solubility (mg/ml) | 7.25E-09 |
| Silicos-it solubility (mol/l) | 1.26E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.515 |
| Logd | 4.587 |
| Logp | 5.393 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.39% |
| Vdss | 2.324 |
| Fu | 1.67% |
| Cyp1a2-inh | 0.287 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.1 |
| Cl | 5.761 |
| T12 | 0.113 |
| H-ht | 0.24 |
| Dili | 0.991 |
| Roa | 0.632 |
| Fdamdd | 0.183 |
| Skinsen | 0.46 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.058 |
| Bcf | 1.699 |
| Igc50 | 4.568 |
| Lc50 | 6.224 |
| Lc50dm | 4.299 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.924 |
| Nr-aromatase | 0.989 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.257 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.129 |
| Sr-hse | 0.116 |
| Sr-mmp | 0.805 |
| Sr-p53 | 0.567 |
| Vol | 522.417 |
| Dense | 1.099 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.253 |
| Synth | 2.69 |
| Fsp3 | 0.143 |
| Mce-18 | 28 |
| Natural product-likeness | -1.609 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |