| General Information | |
|---|---|
| ZINC ID | ZINC000066259436 |
| Molecular Weight (Da) | 449 |
| SMILES | Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C |
| Molecular Formula | C22Cl2N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.295 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.86 |
| Activity (Ki) in nM | 3235.937 |
| Polar Surface Area (PSA) | 72.08 |
| 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 | 1.0488038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.26 |
| Xlogp3 | 5.04 |
| Wlogp | 4.79 |
| Mlogp | 3.69 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.53 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 0.00112 |
| Esol solubility (mol/l) | 0.0000025 |
| Esol class | Moderately |
| Ali log s | -6.29 |
| Ali solubility (mg/ml) | 0.000228 |
| Ali solubility (mol/l) | 0.0000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.0000127 |
| Silicos-it solubility (mol/l) | 2.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.856 |
| Logd | 3.116 |
| Logp | 4.196 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.33E-05 |
| Ppb | 0.9573 |
| Vdss | 0.989 |
| Fu | 0.0371 |
| Cyp1a2-inh | 0.36 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.875 |
| Cl | 6.559 |
| T12 | 0.392 |
| H-ht | 0.389 |
| Dili | 0.927 |
| Roa | 0.592 |
| Fdamdd | 0.603 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.302 |
| Bcf | 1.341 |
| Igc50 | 4.548 |
| Lc50 | 5.496 |
| Lc50dm | 4.728 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.843 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.401 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.73 |
| Sr-atad5 | 0.333 |
| Sr-hse | 0.084 |
| Sr-mmp | 0.382 |
| Sr-p53 | 0.855 |
| Vol | 434.297 |
| Dense | 1.032 |
| Flex | 0.529 |
| 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 | 0.486 |
| Synth | 2.623 |
| Fsp3 | 0.364 |
| Mce-18 | 20 |
| Natural product-likeness | -1.354 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |