| General Information | |
|---|---|
| ZINC ID | ZINC000040394299 |
| Molecular Weight (Da) | 455 |
| SMILES | CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12 |
| Molecular Formula | C25Cl1N6O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.224 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 6.498 |
| Activity (Ki) in nM | 2398.833 |
| Polar Surface Area (PSA) | 100.25 |
| 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 | 1.079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.4 |
| Xlogp3 | 4.83 |
| Wlogp | 5.12 |
| Mlogp | 3.8 |
| Silicos-it log p | 5.42 |
| Consensus log p | 4.51 |
| Esol log s | -6.07 |
| Esol solubility (mg/ml) | 0.000391 |
| Esol solubility (mol/l) | 0.00000085 |
| Esol class | Poorly sol |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 0.0001 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.37 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 4.29E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.436 |
| Logd | 4.442 |
| Logp | 5.633 |
| F (20%) | 0.058 |
| F (30%) | 0.001 |
| Mdck | 1.85E-05 |
| Ppb | 0.9958 |
| Vdss | 0.267 |
| Fu | 0.0065 |
| Cyp1a2-inh | 0.856 |
| Cyp1a2-sub | 0.697 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.057 |
| Cl | 6.018 |
| T12 | 0.258 |
| H-ht | 0.947 |
| Dili | 0.967 |
| Roa | 0.025 |
| Fdamdd | 0.911 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.28 |
| Bcf | 2.492 |
| Igc50 | 4.707 |
| Lc50 | 6.346 |
| Lc50dm | 6.654 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.584 |
| Nr-ahr | 0.692 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.553 |
| Nr-er-lbd | 0.805 |
| Nr-ppar-gamma | 0.979 |
| Sr-are | 0.915 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.168 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.966 |
| Vol | 451.245 |
| Dense | 1.006 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.399 |
| Synth | 2.887 |
| Fsp3 | 0.16 |
| Mce-18 | 30 |
| Natural product-likeness | -1.099 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |