| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585719
Max Phase: Preclinical
Molecular Formula: C17H20N4O5
Molecular Weight: 360.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CNC(=O)C(=O)NCc1ccc(-c2cncc(C(=O)O)c2N)o1
Standard InChI: InChI=1S/C17H20N4O5/c1-9(2)5-20-15(22)16(23)21-6-10-3-4-13(26-10)11-7-19-8-12(14(11)18)17(24)25/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19)(H,20,22)(H,21,23)(H,24,25)
Standard InChI Key: USMLJGVTJHGLIU-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: 360.37 | Molecular Weight (Monoisotopic): 360.1434 | AlogP: 1.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 147.55 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 8.20 | CX LogP: -0.79 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.90 |
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):