| General Information | |
|---|---|
| ZINC ID | ZINC000049766431 |
| Molecular Weight (Da) | 587 |
| SMILES | Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)CC2)c1C |
| Molecular Formula | C31Cl2N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 167.993 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 41 |
| LogP | 6.171 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 72.08 |
| 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 | 1.248 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.16 |
| Xlogp3 | 6.6 |
| Wlogp | 5.3 |
| Mlogp | 4.66 |
| Silicos-it log p | 5 |
| Consensus log p | 5.14 |
| Esol log s | -7.68 |
| Esol solubility (mg/ml) | 0.0000123 |
| Esol solubility (mol/l) | 0.00000002 |
| Esol class | Poorly sol |
| Ali log s | -7.91 |
| Ali solubility (mg/ml) | 0.00000715 |
| Ali solubility (mol/l) | 1.22E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.98 |
| Silicos-it solubility (mg/ml) | 0.00000006 |
| Silicos-it solubility (mol/l) | 1.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.199 |
| Logd | 4.719 |
| Logp | 5.596 |
| F (20%) | 0.003 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 96.05% |
| Vdss | 1.561 |
| Fu | 2.49% |
| Cyp1a2-inh | 0.116 |
| Cyp1a2-sub | 0.415 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.123 |
| Cl | 6.856 |
| T12 | 0.061 |
| H-ht | 0.742 |
| Dili | 0.989 |
| Roa | 0.949 |
| Fdamdd | 0.197 |
| Skinsen | 0.381 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.036 |
| Bcf | 1.97 |
| Igc50 | 4.463 |
| Lc50 | 5.826 |
| Lc50dm | 4.278 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.843 |
| Nr-aromatase | 0.976 |
| Nr-er | 0.348 |
| Nr-er-lbd | 0.274 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.914 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.076 |
| Sr-mmp | 0.586 |
| Sr-p53 | 0.694 |
| Vol | 572.673 |
| Dense | 1.022 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.242 |
| Synth | 2.71 |
| Fsp3 | 0.226 |
| Mce-18 | 72.947 |
| Natural product-likeness | -1.755 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |