| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645850
Max Phase: Preclinical
Molecular Formula: C18H20N4O4
Molecular Weight: 356.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C18H20N4O4/c1-18(2,22-16(24)11-6-4-3-5-7-11)8-14(23)21-13-10-20-9-12(15(13)19)17(25)26/h3-7,9-10H,8H2,1-2H3,(H2,19,20)(H,21,23)(H,22,24)(H,25,26)
Standard InChI Key: QJYUXAABEPBTNY-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: 356.38 | Molecular Weight (Monoisotopic): 356.1485 | AlogP: 1.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.41 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.71 | CX Basic pKa: 9.33 | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.87 |
References
| 1. Yamada K, Matsumoto R, Suzuki Y, Mori S, Kitajima S.. (2020) Design, synthesis and evaluation of unnatural peptides as T1R2/T1R3 PAMs., 30 (8): [PMID:32063432] [10.1016/j.bmcl.2020.127000] |
Source
Source(1):