| General Information | |
|---|---|
| ZINC ID | ZINC000103243460 |
| Molecular Weight (Da) | 428 |
| SMILES | CC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21 |
| Molecular Formula | C21Cl1N7O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.684 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.231 |
| Activity (Ki) in nM | 53.703 |
| Polar Surface Area (PSA) | 79.18 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.80920386 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.64 |
| Xlogp3 | 2.26 |
| Wlogp | 1.58 |
| Mlogp | 1.68 |
| Silicos-it log p | 2.41 |
| Consensus log p | 2.31 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 0.055 |
| Esol solubility (mol/l) | 0.000129 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 0.118 |
| Ali solubility (mol/l) | 0.000276 |
| Ali class | Soluble |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000322 |
| Silicos-it solubility (mol/l) | 0.00000075 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| 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 | 1 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.897 |
| Logd | 2.299 |
| Logp | 1.733 |
| F (20%) | 0.037 |
| F (30%) | 0.004 |
| Mdck | 1.15E-05 |
| Ppb | 0.757 |
| Vdss | 1.829 |
| Fu | 0.3278 |
| Cyp1a2-inh | 0.25 |
| Cyp1a2-sub | 0.327 |
| Cyp2c19-inh | 0.297 |
| Cyp2c19-sub | 0.682 |
| Cl | 5.683 |
| T12 | 0.156 |
| H-ht | 0.846 |
| Dili | 0.946 |
| Roa | 0.23 |
| Fdamdd | 0.169 |
| Skinsen | 0.174 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.255 |
| Bcf | 0.364 |
| Igc50 | 2.132 |
| Lc50 | 3.47 |
| Lc50dm | 3.333 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.424 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.478 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.116 |
| Sr-p53 | 0.269 |
| Vol | 417.433 |
| Dense | 1.023 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.673 |
| Synth | 2.527 |
| Fsp3 | 0.429 |
| Mce-18 | 52.133 |
| Natural product-likeness | -1.713 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |