| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473744
Max Phase: Preclinical
Molecular Formula: C15H17N3O4
Molecular Weight: 303.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NCc1ccc(-c2cncc(C(=O)O)c2N)o1
Standard InChI: InChI=1S/C15H17N3O4/c1-8(2)14(19)18-5-9-3-4-12(22-9)10-6-17-7-11(13(10)16)15(20)21/h3-4,6-8H,5H2,1-2H3,(H2,16,17)(H,18,19)(H,20,21)
Standard InChI Key: AZJNAMDMMVLNLP-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: 303.32 | Molecular Weight (Monoisotopic): 303.1219 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| 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: -0.16 | CX LogD: -0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.87 |
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):