| General Information | |
|---|---|
| ZINC ID | ZINC000040406798 |
| Molecular Weight (Da) | 470 |
| SMILES | COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C23Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.312 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.393 |
| Activity (Ki) in nM | 10.9648 |
| Polar Surface Area (PSA) | 83.18 |
| 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 | 0.931 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.04 |
| Xlogp3 | 5.19 |
| Wlogp | 4.48 |
| Mlogp | 3.4 |
| Silicos-it log p | 4 |
| Consensus log p | 4.22 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000446 |
| Esol solubility (mol/l) | 0.00000094 |
| Esol class | Poorly sol |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 0.0000974 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.000016 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.905 |
| Logd | 3.74 |
| Logp | 4.155 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.03% |
| Vdss | 0.401 |
| Fu | 1.46% |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.75 |
| Cl | 8.963 |
| T12 | 0.055 |
| H-ht | 0.967 |
| Dili | 0.978 |
| Roa | 0.62 |
| Fdamdd | 0.818 |
| Skinsen | 0.106 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.722 |
| Bcf | 1.606 |
| Igc50 | 4.591 |
| Lc50 | 6.079 |
| Lc50dm | 5.991 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.12 |
| Nr-ahr | 0.903 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.613 |
| Nr-er-lbd | 0.383 |
| Nr-ppar-gamma | 0.918 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.517 |
| Sr-hse | 0.793 |
| Sr-mmp | 0.931 |
| Sr-p53 | 0.97 |
| Vol | 446.124 |
| Dense | 1.052 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.576 |
| Synth | 2.578 |
| Fsp3 | 0.261 |
| Mce-18 | 53.931 |
| Natural product-likeness | -1.512 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |