| General Information | |
|---|---|
| ZINC ID | ZINC000066259435 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C |
| Molecular Formula | C22Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.366 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.086 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00987732 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.76 |
| Xlogp3 | 6.45 |
| Wlogp | 5.82 |
| Mlogp | 4.51 |
| Silicos-it log p | 5.47 |
| Consensus log p | 5.4 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 0.000147 |
| Esol solubility (mol/l) | 0.00000033 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000201 |
| Ali solubility (mol/l) | 4.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000328 |
| Silicos-it solubility (mol/l) | 7.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.932 |
| Logd | 3.954 |
| Logp | 5.668 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 9.89E-06 |
| Ppb | 0.9752 |
| Vdss | 0.793 |
| Fu | 0.0278 |
| Cyp1a2-inh | 0.251 |
| Cyp1a2-sub | 0.957 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.916 |
| Cl | 5.845 |
| T12 | 0.252 |
| H-ht | 0.323 |
| Dili | 0.935 |
| Roa | 0.349 |
| Fdamdd | 0.803 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.38 |
| Bcf | 2.694 |
| Igc50 | 4.954 |
| Lc50 | 5.91 |
| Lc50dm | 5.546 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.734 |
| Nr-aromatase | 0.919 |
| Nr-er | 0.575 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.387 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.428 |
| Sr-p53 | 0.839 |
| Vol | 425.506 |
| Dense | 1.016 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.478 |
| Synth | 2.543 |
| Fsp3 | 0.364 |
| Mce-18 | 20 |
| Natural product-likeness | -1.568 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |