| General Information | |
|---|---|
| ZINC ID | ZINC000049766935 |
| Molecular Weight (Da) | 631 |
| SMILES | Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)CC2)c1C |
| Molecular Formula | C31Br1Cl1N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 170.811 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 41 |
| LogP | 6.255 |
| Activity (Ki) in nM | 549.541 |
| 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 | 1.265 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.21 |
| Xlogp3 | 6.66 |
| Wlogp | 5.41 |
| Mlogp | 4.75 |
| Silicos-it log p | 5.03 |
| Consensus log p | 5.21 |
| Esol log s | -7.99 |
| Esol solubility (mg/ml) | 0.00000644 |
| Esol solubility (mol/l) | 1.02E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.98 |
| Ali solubility (mg/ml) | 0.00000667 |
| Ali solubility (mol/l) | 1.06E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.15 |
| Silicos-it solubility (mg/ml) | 4.45E-08 |
| Silicos-it solubility (mol/l) | 7.05E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.281 |
| Logd | 4.649 |
| Logp | 5.706 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 3.60E-05 |
| Ppb | 0.9715 |
| Vdss | 1.394 |
| Fu | 0.0309 |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.135 |
| Cl | 5.63 |
| T12 | 0.06 |
| H-ht | 0.524 |
| Dili | 0.988 |
| Roa | 0.98 |
| Fdamdd | 0.252 |
| Skinsen | 0.539 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.033 |
| Bcf | 1.914 |
| Igc50 | 4.586 |
| Lc50 | 6.027 |
| Lc50dm | 4.324 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.816 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.089 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.047 |
| Sr-hse | 0.107 |
| Sr-mmp | 0.626 |
| Sr-p53 | 0.591 |
| Vol | 576.745 |
| Dense | 1.091 |
| 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 | 1 |
| Toxicophores | 2 |
| Qed | 0.224 |
| Synth | 2.741 |
| Fsp3 | 0.226 |
| Mce-18 | 72.947 |
| Natural product-likeness | -1.744 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |