| General Information | |
|---|---|
| ZINC ID | ZINC000049761977 |
| Molecular Weight (Da) | 566 |
| SMILES | N=C(Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)NO |
| Molecular Formula | C29Cl2F1N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.937 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 6.384 |
| Activity (Ki) in nM | 0.537 |
| Polar Surface Area (PSA) | 94.24 |
| 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 | 1.149 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.2 |
| Xlogp3 | 5.75 |
| Wlogp | 6.54 |
| Mlogp | 5.27 |
| Silicos-it log p | 5.45 |
| Consensus log p | 5.44 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000742 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.5 |
| Ali solubility (mg/ml) | 0.000018 |
| Ali solubility (mol/l) | 3.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.63 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 2.34E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.29 |
| Logd | 4.236 |
| Logp | 5.035 |
| F (20%) | 0.001 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 98.02% |
| Vdss | 0.58 |
| Fu | 3.04% |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.118 |
| Cl | 1.467 |
| T12 | 0.018 |
| H-ht | 0.858 |
| Dili | 0.93 |
| Roa | 0.968 |
| Fdamdd | 0.557 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.568 |
| Bcf | 1.832 |
| Igc50 | 4.621 |
| Lc50 | 5.96 |
| Lc50dm | 5.802 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.437 |
| Nr-aromatase | 0.57 |
| Nr-er | 0.628 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.538 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.428 |
| Sr-p53 | 0.485 |
| Vol | 542.138 |
| Dense | 1.042 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.124 |
| Synth | 2.722 |
| Fsp3 | 0.207 |
| Mce-18 | 66.286 |
| Natural product-likeness | -1.358 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |