| General Information | |
|---|---|
| ZINC ID | ZINC000043154278 |
| Molecular Weight (Da) | 499 |
| SMILES | N#Cc1ccc(C(=O)NC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1 |
| Molecular Formula | C26Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.639 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 6.889 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 56.13 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.18 |
| Xlogp3 | 6.89 |
| Wlogp | 6.2 |
| Mlogp | 4.98 |
| Silicos-it log p | 6.25 |
| Consensus log p | 5.7 |
| Esol log s | -7.28 |
| Esol solubility (mg/ml) | 0.0000261 |
| Esol solubility (mol/l) | 5.23E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.88 |
| Ali solubility (mg/ml) | 0.00000658 |
| Ali solubility (mol/l) | 1.32E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.86 |
| Silicos-it solubility (mg/ml) | 6.93E-08 |
| Silicos-it solubility (mol/l) | 1.39E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.45 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.681 |
| Logd | 4.544 |
| Logp | 6.484 |
| F (20%) | 0.003 |
| F (30%) | 0.228 |
| Mdck | 7.08E-06 |
| Ppb | 1.0062 |
| Vdss | 0.882 |
| Fu | 0.0063 |
| Cyp1a2-inh | 0.338 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.114 |
| Cl | 5.342 |
| T12 | 0.024 |
| H-ht | 0.952 |
| Dili | 0.931 |
| Roa | 0.613 |
| Fdamdd | 0.958 |
| Skinsen | 0.197 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.663 |
| Bcf | 2.684 |
| Igc50 | 5.193 |
| Lc50 | 5.936 |
| Lc50dm | 6.044 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.32 |
| Nr-aromatase | 0.819 |
| Nr-er | 0.454 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.106 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.879 |
| Sr-p53 | 0.819 |
| Vol | 479.802 |
| Dense | 1.036 |
| Flex | 0.231 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.416 |
| Synth | 3.057 |
| Fsp3 | 0.231 |
| Mce-18 | 76.188 |
| Natural product-likeness | -1.277 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |