| General Information | |
|---|---|
| ZINC ID | MRI-1867 |
| Molecular Weight (Da) | 513 |
| SMILES | Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)/C(=N/S(=O)(=O)c1ccc(cc1)Cl)/N=C(\N)/C |
| Molecular Formula | C24H21Cl2N5O2S |
| Action | Inverse agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.35 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.24 |
| Activity (Ki) in nM | 2.2909 |
| Polar Surface Area (PSA) | 108.86 |
| 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 | 1.02976167 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.57 |
| Xlogp3 | 5.02 |
| Wlogp | 5.24 |
| Mlogp | 4.44 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.61 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000334 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 0.0000462 |
| Ali solubility (mol/l) | 8.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.58 |
| Silicos-it solubility (mg/ml) | 0.00000136 |
| Silicos-it solubility (mol/l) | 2.64E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.87 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.649 |
| Logd | 2.494 |
| Logp | 3.725 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.30% |
| Vdss | 1.022 |
| Fu | 3.88% |
| Cyp1a2-inh | 0.26 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.889 |
| Cl | 0.614 |
| T12 | 0.118 |
| H-ht | 0.94 |
| Dili | 0.989 |
| Roa | 0.444 |
| Fdamdd | 0.906 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.675 |
| Bcf | 0.774 |
| Igc50 | 4.679 |
| Lc50 | 5.144 |
| Lc50dm | 4.716 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.131 |
| Nr-ahr | 0.301 |
| Nr-aromatase | 0.408 |
| Nr-er | 0.81 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.564 |
| Sr-are | 0.579 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.51 |
| Vol | 479.292 |
| Dense | 1.07 |
| Flex | 0.259 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.373 |
| Synth | 3.272 |
| Fsp3 | 0.125 |
| Mce-18 | 78.704 |
| Natural product-likeness | -0.726 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |