| General Information | |
|---|---|
| ZINC ID | ZINC000095579407 |
| Molecular Weight (Da) | 568 |
| SMILES | COc1cccc(S(=O)(=O)/N=C(N[C@H](C(N)=O)C(C)C)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1 |
| Molecular Formula | C28Cl1N5O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.823 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 39 |
| LogP | 4.84 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 134.83 |
| 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 | 1.063 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.58 |
| Xlogp3 | 5.01 |
| Wlogp | 4.32 |
| Mlogp | 3.88 |
| Silicos-it log p | 3.99 |
| Consensus log p | 4.16 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000358 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -7.58 |
| Ali solubility (mg/ml) | 0.0000149 |
| Ali solubility (mol/l) | 2.62E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.41 |
| Silicos-it solubility (mg/ml) | 0.00000218 |
| Silicos-it solubility (mol/l) | 3.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.169 |
| Logd | 3.103 |
| Logp | 3.599 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.35% |
| Vdss | 0.655 |
| Fu | 2.46% |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.31 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.706 |
| Cl | 0.508 |
| T12 | 0.059 |
| H-ht | 0.785 |
| Dili | 0.987 |
| Roa | 0.072 |
| Fdamdd | 0.852 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.545 |
| Bcf | 0.839 |
| Igc50 | 4.592 |
| Lc50 | 5.899 |
| Lc50dm | 5.026 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.301 |
| Nr-aromatase | 0.729 |
| Nr-er | 0.808 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.556 |
| Sr-are | 0.558 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.368 |
| Vol | 550.846 |
| Dense | 1.03 |
| Flex | 0.37 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.313 |
| Synth | 3.577 |
| Fsp3 | 0.25 |
| Mce-18 | 84.086 |
| Natural product-likeness | -0.965 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |