| General Information | |
|---|---|
| ZINC ID | ZINC000040954140 |
| Molecular Weight (Da) | 499 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1 |
| Molecular Formula | C25Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.363 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 7.584 |
| Activity (Ki) in nM | 4265.795 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0.888 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.43 |
| Xlogp3 | 6.92 |
| Wlogp | 5.74 |
| Mlogp | 5.18 |
| Silicos-it log p | 6.47 |
| Consensus log p | 5.75 |
| Esol log s | -7.33 |
| Esol solubility (mg/ml) | 0.0000236 |
| Esol solubility (mol/l) | 4.73E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.38 |
| Ali solubility (mg/ml) | 0.00000209 |
| Ali solubility (mol/l) | 4.18E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000137 |
| Silicos-it solubility (mol/l) | 2.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.115 |
| Logd | 4.906 |
| Logp | 6.349 |
| F (20%) | 0.002 |
| F (30%) | 0.058 |
| Mdck | 6.01E-06 |
| Ppb | 1.0119 |
| Vdss | 1.392 |
| Fu | 0.0121 |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.812 |
| Cl | 4.837 |
| T12 | 0.005 |
| H-ht | 0.991 |
| Dili | 0.974 |
| Roa | 0.659 |
| Fdamdd | 0.203 |
| Skinsen | 0.237 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.492 |
| Bcf | 1.691 |
| Igc50 | 5.175 |
| Lc50 | 6.664 |
| Lc50dm | 6.152 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.601 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.896 |
| Nr-er-lbd | 0.068 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.965 |
| Sr-atad5 | 0.805 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.976 |
| Sr-p53 | 0.99 |
| Vol | 473.518 |
| Dense | 1.052 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.441 |
| Synth | 3.033 |
| Fsp3 | 0.36 |
| Mce-18 | 66.706 |
| Natural product-likeness | -0.955 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |