| General Information | |
|---|---|
| ZINC ID | TM-38837 |
| Molecular Weight (Da) | 586 |
| SMILES | C[C@@H](NC(=O)C1=NN(C(=C1CC2=NNN=N2)C3=CC=C(Cl)C=C3)C4=CC=CC=C4Cl)C5=CC=C(C=C5)C(F)(F)F |
| Molecular Formula | C27H20Cl2F3N7O |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 161.02 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| LogP | 7.29 |
| Activity (Ki) in nM | 8.5114 |
| 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 | 1.04316949 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.27 |
| Ilogp | 5.57 |
| Xlogp3 | 8.95 |
| Wlogp | 8.87 |
| Mlogp | 6.48 |
| Silicos-it log p | 8.57 |
| Consensus log p | 7.69 |
| Esol log s | -9.24 |
| Esol solubility (mg/ml) | 0.00000035 |
| Esol solubility (mol/l) | 5.73E-10 |
| Esol class | Poorly sol |
| Ali log s | -10.49 |
| Ali solubility (mg/ml) | 2.02E-08 |
| Ali solubility (mol/l) | 3.27E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.62 |
| Silicos-it solubility (mg/ml) | 1.47E-08 |
| Silicos-it solubility (mol/l) | 2.38E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.71 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.367 |
| Logd | 5.623 |
| Logp | 7.683 |
| F (20%) | 0.006 |
| F (30%) | 0.135 |
| Mdck | - |
| Ppb | 101.98% |
| Vdss | 3.227 |
| Fu | 0.39% |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.887 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.368 |
| Cl | 4.644 |
| T12 | 0.001 |
| H-ht | 0.98 |
| Dili | 0.978 |
| Roa | 0.567 |
| Fdamdd | 0.673 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.26 |
| Bcf | 0.666 |
| Igc50 | 5.553 |
| Lc50 | 7.235 |
| Lc50dm | 6.494 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.469 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.824 |
| Nr-er-lbd | 0.441 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.967 |
| Sr-atad5 | 0.243 |
| Sr-hse | 0.827 |
| Sr-mmp | 0.98 |
| Sr-p53 | 0.992 |
| Vol | 570.291 |
| Dense | 1.08 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.231 |
| Synth | 3.095 |
| Fsp3 | 0.267 |
| Mce-18 | 70.158 |
| Natural product-likeness | -1.239 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |