| General Information | |
|---|---|
| ZINC ID | ZINC000045356676 |
| Molecular Weight (Da) | 454 |
| SMILES | N#CCc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl2N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.768 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.445 |
| Activity (Ki) in nM | 1.8197 |
| Polar Surface Area (PSA) | 73.95 |
| 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 | 1.072 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.9 |
| Xlogp3 | 5.15 |
| Wlogp | 4.66 |
| Mlogp | 3.93 |
| Silicos-it log p | 4.33 |
| Consensus log p | 4.39 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000557 |
| Esol solubility (mol/l) | 0.00000123 |
| Esol class | Moderately |
| Ali log s | -6.45 |
| Ali solubility (mg/ml) | 0.000162 |
| Ali solubility (mol/l) | 0.00000035 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 0.00000784 |
| Silicos-it solubility (mol/l) | 1.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 2 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.495 |
| Logd | 4.095 |
| Logp | 4.134 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.46% |
| Vdss | 1.178 |
| Fu | 2.08% |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.715 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.305 |
| Cl | 7.027 |
| T12 | 0.077 |
| H-ht | 0.71 |
| Dili | 0.973 |
| Roa | 0.89 |
| Fdamdd | 0.741 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.965 |
| Bcf | 1.411 |
| Igc50 | 4.465 |
| Lc50 | 6.226 |
| Lc50dm | 5.392 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.666 |
| Nr-er-lbd | 0.081 |
| Nr-ppar-gamma | 0.809 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.179 |
| Sr-hse | 0.736 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.962 |
| Vol | 437.333 |
| Dense | 1.036 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.586 |
| Synth | 2.616 |
| Fsp3 | 0.261 |
| Mce-18 | 51.586 |
| Natural product-likeness | -1.428 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |