| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4542114
Max Phase: Preclinical
Molecular Formula: C19H29N5O4
Molecular Weight: 391.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(NC(=O)CCCCNC(=O)[C@@H](N)C2CCCCC2)cncc1C(=O)O
Standard InChI: InChI=1S/C19H29N5O4/c20-16(12-6-2-1-3-7-12)18(26)23-9-5-4-8-15(25)24-14-11-22-10-13(17(14)21)19(27)28/h10-12,16H,1-9,20H2,(H2,21,22)(H,23,26)(H,24,25)(H,27,28)/t16-/m0/s1
Standard InChI Key: ZQEKJNDYEYDTTJ-INIZCTEOSA-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: 391.47 | Molecular Weight (Monoisotopic): 391.2220 | AlogP: 1.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 160.43 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 9.33 | CX LogP: -0.75 | CX LogD: -1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -0.44 |
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):