| General Information | |
|---|---|
| ZINC ID | ZINC000049771410 |
| Molecular Weight (Da) | 539 |
| SMILES | O=C(NCc1ccccn1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C25Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.354 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 4.676 |
| Activity (Ki) in nM | 74.131 |
| 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 | 1.097 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.79 |
| Xlogp3 | 5.18 |
| Wlogp | 5.31 |
| Mlogp | 3.71 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.53 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000174 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.0000802 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 3.56E-08 |
| Silicos-it solubility (mol/l) | 6.61E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.691 |
| Logd | 4.062 |
| Logp | 4.271 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.13% |
| Vdss | 3.046 |
| Fu | 2.57% |
| Cyp1a2-inh | 0.505 |
| Cyp1a2-sub | 0.127 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.11 |
| Cl | 6.092 |
| T12 | 0.247 |
| H-ht | 0.615 |
| Dili | 0.994 |
| Roa | 0.292 |
| Fdamdd | 0.641 |
| Skinsen | 0.382 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.271 |
| Bcf | 1.766 |
| Igc50 | 4.386 |
| Lc50 | 6.043 |
| Lc50dm | 3.881 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.39 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.579 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.314 |
| Sr-hse | 0.358 |
| Sr-mmp | 0.734 |
| Sr-p53 | 0.809 |
| Vol | 492.664 |
| Dense | 1.09 |
| 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 | 0.297 |
| Synth | 2.647 |
| Fsp3 | 0.08 |
| Mce-18 | 27 |
| Natural product-likeness | -2.029 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |