| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270313
Max Phase: Preclinical
Molecular Formula: C22H31N7O4
Molecular Weight: 457.54
Associated Items:
Representations
Canonical SMILES: CC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=NC2N=C3N(C)C(=O)CN3C(=O)C21
Standard InChI: InChI=1S/C22H31N7O4/c1-6-7-11-28-16-17(24-19-26(5)15(30)13-29(19)18(16)31)25-20(28)27-10-8-9-14(12-27)23-21(32)33-22(2,3)4/h14,16-17H,8-13H2,1-5H3,(H,23,32)/t14-,16?,17?/m1/s1
Standard InChI Key: MSHJJPIWVLRDNE-ODIFPOPNSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.54 | Molecular Weight (Monoisotopic): 457.2438 | AlogP: 0.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 7.76 | CX LogP: 0.99 | CX LogD: 0.63 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -0.69 |
References
| 1. Kerru N, Singh-Pillay A, Awolade P, Singh P.. (2018) Current anti-diabetic agents and their molecular targets: A review., 152 [PMID:29751237] [10.1016/j.ejmech.2018.04.061] |
Source
Source(1):