| General Information | |
|---|---|
| ZINC ID | ZINC000049762793 |
| Molecular Weight (Da) | 549 |
| SMILES | O=C(NCc1ccccn1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1 |
| Molecular Formula | C25Br1Cl1N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.368 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 4.095 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 90.52 |
| 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 | 1.144 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.44 |
| Xlogp3 | 4.62 |
| Wlogp | 4.77 |
| Mlogp | 3.34 |
| Silicos-it log p | 4.05 |
| Consensus log p | 4.04 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000333 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -6.25 |
| Ali solubility (mg/ml) | 0.000311 |
| Ali solubility (mol/l) | 0.00000056 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 8.96E-08 |
| Silicos-it solubility (mol/l) | 1.63E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.37 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.321 |
| Logd | 3.582 |
| Logp | 3.711 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 96.21% |
| Vdss | 2.448 |
| Fu | 3.51% |
| Cyp1a2-inh | 0.587 |
| Cyp1a2-sub | 0.091 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.106 |
| Cl | 4.019 |
| T12 | 0.383 |
| H-ht | 0.588 |
| Dili | 0.994 |
| Roa | 0.615 |
| Fdamdd | 0.43 |
| Skinsen | 0.553 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.413 |
| Bcf | 1.33 |
| Igc50 | 4.083 |
| Lc50 | 5.642 |
| Lc50dm | 3.942 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.217 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.427 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.255 |
| Sr-hse | 0.141 |
| Sr-mmp | 0.614 |
| Sr-p53 | 0.53 |
| Vol | 481.526 |
| Dense | 1.136 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.312 |
| Synth | 2.617 |
| Fsp3 | 0.08 |
| Mce-18 | 26 |
| Natural product-likeness | -2.038 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |