| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525445
Max Phase: Preclinical
Molecular Formula: C13H13N3O4
Molecular Weight: 275.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NCc1ccc(-c2cncc(C(=O)O)c2N)o1
Standard InChI: InChI=1S/C13H13N3O4/c1-7(17)16-4-8-2-3-11(20-8)9-5-15-6-10(12(9)14)13(18)19/h2-3,5-6H,4H2,1H3,(H2,14,15)(H,16,17)(H,18,19)
Standard InChI Key: XCGSZYORDKRUJG-UHFFFAOYSA-N
Associated Targets(Human)
T1R2/T1R3 282 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 275.26 | Molecular Weight (Monoisotopic): 275.0906 | AlogP: 1.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.45 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 8.20 | CX LogP: -1.41 | CX LogD: -1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.86 |
References
| 1. Yamada K, Nakazawa M, Matsumoto K, Tagami U, Hirokawa T, Homma K, Mori S, Matsumoto R, Saikawa W, Kitajima S.. (2019) Unnatural Tripeptides as Potent Positive Allosteric Modulators of T1R2/T1R3., 10 (5): [PMID:31098002] [10.1021/acsmedchemlett.9b00051] |
Source
Source(1):