| General Information | |
|---|---|
| ZINC ID | ZINC000045262052 |
| Molecular Weight (Da) | 455 |
| SMILES | Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C |
| Molecular Formula | C24Cl1F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.133 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 5.631 |
| Activity (Ki) in nM | 56.2341 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 1.183 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.32 |
| Xlogp3 | 5.72 |
| Wlogp | 6.14 |
| Mlogp | 4.97 |
| Silicos-it log p | 5.56 |
| Consensus log p | 5.34 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 0.000191 |
| Esol solubility (mol/l) | 0.00000042 |
| Esol class | Poorly sol |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 0.000121 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.96 |
| Silicos-it solubility (mg/ml) | 0.0000005 |
| Silicos-it solubility (mol/l) | 1.10E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.848 |
| Logd | 3.579 |
| Logp | 5.088 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.76% |
| Vdss | 0.331 |
| Fu | 1.62% |
| Cyp1a2-inh | 0.21 |
| Cyp1a2-sub | 0.937 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.884 |
| Cl | 4.809 |
| T12 | 0.182 |
| H-ht | 0.312 |
| Dili | 0.886 |
| Roa | 0.143 |
| Fdamdd | 0.949 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.156 |
| Bcf | 2.493 |
| Igc50 | 4.619 |
| Lc50 | 5.618 |
| Lc50dm | 7.084 |
| Nr-ar | 0.092 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.464 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.292 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.45 |
| Sr-p53 | 0.429 |
| Vol | 440.557 |
| Dense | 1.031 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.436 |
| Synth | 2.511 |
| Fsp3 | 0.167 |
| Mce-18 | 25 |
| Natural product-likeness | -1.913 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |