| General Information | |
|---|---|
| ZINC ID | ZINC000013472866 |
| Molecular Weight (Da) | 451 |
| SMILES | CC[C@@H](C)c1ccc(-n2nc(C(=O)NN3CCCCC3)c(C)c2-c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C26Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.139 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.003 |
| Activity (Ki) in nM | 37.1535 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.803 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.96 |
| Xlogp3 | 6.9 |
| Wlogp | 5.76 |
| Mlogp | 4.95 |
| Silicos-it log p | 5.32 |
| Consensus log p | 5.58 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000549 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.76 |
| Ali solubility (mg/ml) | 0.00000775 |
| Ali solubility (mol/l) | 1.72E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.27 |
| Silicos-it solubility (mg/ml) | 0.0000024 |
| Silicos-it solubility (mol/l) | 5.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.15 |
| 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 | 2 |
| Synthetic accessibility | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.232 |
| Logd | 5.079 |
| Logp | 6.122 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.32% |
| Vdss | 1.578 |
| Fu | 1.66% |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.851 |
| Cyp2c19-sub | 0.748 |
| Cl | 3.933 |
| T12 | 0.026 |
| H-ht | 0.886 |
| Dili | 0.949 |
| Roa | 0.679 |
| Fdamdd | 0.813 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.813 |
| Bcf | 2.179 |
| Igc50 | 5.047 |
| Lc50 | 6.511 |
| Lc50dm | 6.259 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.681 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.779 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.504 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.051 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.924 |
| Vol | 468.286 |
| Dense | 0.961 |
| Flex | 0.292 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.49 |
| Synth | 2.901 |
| Fsp3 | 0.385 |
| Mce-18 | 75.389 |
| Natural product-likeness | -1.279 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |