| General Information | |
|---|---|
| ZINC ID | ZINC000299837564 |
| Molecular Weight (Da) | 394 |
| SMILES | O=C(Nc1ccc(Cl)nc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1 |
| Molecular Formula | C21Cl1N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.652 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.155 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 70.15 |
| 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 | 0.90227907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.22 |
| Xlogp3 | 3.91 |
| Wlogp | 4.28 |
| Mlogp | 2.92 |
| Silicos-it log p | 3.22 |
| Consensus log p | 3.51 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 0.00589 |
| Esol solubility (mol/l) | 0.000015 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00326 |
| Ali solubility (mol/l) | 0.00000828 |
| Ali class | Moderately |
| Silicos-it logsw | -7.73 |
| Silicos-it solubility (mg/ml) | 0.00000739 |
| Silicos-it solubility (mol/l) | 1.87E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.037 |
| Logd | 4.023 |
| Logp | 5.361 |
| F (20%) | 0.02 |
| F (30%) | 0.066 |
| Mdck | - |
| Ppb | 98.33% |
| Vdss | 0.682 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.693 |
| Cyp1a2-sub | 0.323 |
| Cyp2c19-inh | 0.667 |
| Cyp2c19-sub | 0.065 |
| Cl | 4.438 |
| T12 | 0.137 |
| H-ht | 0.614 |
| Dili | 0.921 |
| Roa | 0.587 |
| Fdamdd | 0.468 |
| Skinsen | 0.444 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.967 |
| Bcf | 1.889 |
| Igc50 | 4.693 |
| Lc50 | 5.498 |
| Lc50dm | 7.108 |
| Nr-ar | 0.254 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.96 |
| Nr-aromatase | 0.164 |
| Nr-er | 0.678 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.393 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.891 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.797 |
| Vol | 390.167 |
| Dense | 1.008 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.609 |
| Synth | 2.166 |
| Fsp3 | 0.19 |
| Mce-18 | 46.4 |
| Natural product-likeness | -2.092 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |