| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649519
Max Phase: Preclinical
Molecular Formula: C16H23N5O4
Molecular Weight: 349.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)C1CCNC1
Standard InChI: InChI=1S/C16H23N5O4/c1-16(2,21-14(23)9-3-4-18-6-9)5-12(22)20-11-8-19-7-10(13(11)17)15(24)25/h7-9,18H,3-6H2,1-2H3,(H2,17,19)(H,20,22)(H,21,23)(H,24,25)
Standard InChI Key: YBFUAEYHTQMBMR-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: 349.39 | Molecular Weight (Monoisotopic): 349.1750 | AlogP: 0.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.44 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 10.50 | CX LogP: -3.39 | CX LogD: -4.03 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.75 |
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):