| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 21 | Yes |
N-((3R)-1-Azabicyclo(2.2.2)oct-3-yl)-7-oxo-4,7-dihydrothieno(3,2-b)pyridine-6-carboxamide
N-(1-azabicyclo[2.2.2]oct-8-yl)-2-oxo-9-thia-5-azabicyclo[4.3.0]nona-3,7,10-triene-3-carboxamide
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide
Thieno(3,2-b)pyridine-6-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-4,7-dihydro-7-oxo-, (R)-
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.08 | -2.03 | -62.97 | 3 | 5 | 1 | 66 | 304.395 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A-1-E | Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.54 | Functional ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2B6-3-E | Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 9300 | 0.34 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT3A_HUMAN | P46098 | Serotonin 3a (5-HT3a) Receptor, Human | 5.4 | 0.55 | Functional ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2B6_HUMAN | P20813 | Cytochrome P450 2B6, Human | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 10000 | 0.33 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 9300 | 0.34 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Fatty acids | |
| Ligand-gated ion channel transport | |
| Methylation | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
