| General Information | |
|---|---|
| ZINC ID | ZINC000045245883 |
| Molecular Weight (Da) | 500 |
| SMILES | C[C@H](NC(=O)C(C)(C)Nc1nc2ccccc2n1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C29Cl1N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.853 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 6.345 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 82.74 |
| 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 | 1.01371073 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.76 |
| Xlogp3 | 6.18 |
| Wlogp | 5.63 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.53 |
| Consensus log p | 5.01 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.000107 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.00000994 |
| Ali solubility (mol/l) | 1.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.79 |
| Silicos-it solubility (mg/ml) | 8.02E-08 |
| Silicos-it solubility (mol/l) | 1.60E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.744 |
| Logd | 4.288 |
| Logp | 6.076 |
| F (20%) | 0.201 |
| F (30%) | 0 |
| Mdck | 2.84E-05 |
| Ppb | 0.9852 |
| Vdss | 1.48 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.667 |
| Cyp1a2-sub | 0.926 |
| Cyp2c19-inh | 0.969 |
| Cyp2c19-sub | 0.393 |
| Cl | 6.758 |
| T12 | 0.051 |
| H-ht | 0.934 |
| Dili | 0.281 |
| Roa | 0.789 |
| Fdamdd | 0.944 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.9 |
| Bcf | 1.094 |
| Igc50 | 4.205 |
| Lc50 | 5.297 |
| Lc50dm | 6.276 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.603 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.485 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.618 |
| Sr-p53 | 0.016 |
| Vol | 520.625 |
| Dense | 0.959 |
| Flex | 0.32 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.364 |
| Synth | 3.774 |
| Fsp3 | 0.276 |
| Mce-18 | 52 |
| Natural product-likeness | -0.888 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |