| General Information | |
|---|---|
| ZINC ID | ZINC000049881693 |
| Molecular Weight (Da) | 531 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCNC(C)C)s1 |
| Molecular Formula | C26Cl2N5O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.267 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.026 |
| Activity (Ki) in nM | 7244.36 |
| Polar Surface Area (PSA) | 90.43 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 5.43 |
| Xlogp3 | 6.18 |
| Wlogp | 5.4 |
| Mlogp | 4.57 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.57 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.000067 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.00000727 |
| Ali solubility (mol/l) | 1.37E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 0.0000033 |
| Silicos-it solubility (mol/l) | 6.22E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.776 |
| Logd | 4.593 |
| Logp | 5.5 |
| F (20%) | 0.001 |
| F (30%) | 0.03 |
| Mdck | 5.46E-06 |
| Ppb | 0.9938 |
| Vdss | 1.375 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.12 |
| Cyp1a2-sub | 0.843 |
| Cyp2c19-inh | 0.808 |
| Cyp2c19-sub | 0.839 |
| Cl | 5.759 |
| T12 | 0.007 |
| H-ht | 0.984 |
| Dili | 0.964 |
| Roa | 0.378 |
| Fdamdd | 0.145 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.704 |
| Bcf | 1.641 |
| Igc50 | 4.879 |
| Lc50 | 6.105 |
| Lc50dm | 5.749 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.803 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.266 |
| Sr-are | 0.934 |
| Sr-atad5 | 0.829 |
| Sr-hse | 0.664 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.959 |
| Vol | 510.367 |
| Dense | 1.037 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 6 |
| Qed | 0.402 |
| Synth | 3.11 |
| Fsp3 | 0.385 |
| Mce-18 | 54.667 |
| Natural product-likeness | -1.059 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |