| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 25 | Yes |
Popular Name: Alogliptin Alogliptin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 850649-61-5 , 850649-62-6 , [850649-61-5] , [850649-62-6]
850649-62-6; Alogliptin benzoate (JAN/USAN); D06553
Alogliptin (INN); Alogliptin Benzoate (FDA
| 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) | 0.25 | 6.96 | -72.97 | 3 | 7 | 1 | 99 | 340.407 | 3 | ↓ |
| Hi High (pH 8-9.5) | 8.62 | 18.14 | -52.22 | 0 | 0 | -1 | 0 | 421.61 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.80e-01 g/l | DrugBank-approved |
| Target | DPP-4 | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 10000 | 0.28 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP4_HUMAN | P27487 | Dipeptidyl Peptidase IV, Human | 1 | 0.50 | Binding ≤ 1μM |
| DPP4_HUMAN | P27487 | Dipeptidyl Peptidase IV, Human | 1 | 0.50 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 10000 | 0.28 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 10000 | 0.28 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Fatty acids | |
| Methylation | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1) | |
| Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp | |
| Xenobiotics |
