| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4457270
Max Phase: Preclinical
Molecular Formula: C18H27N5O4
Molecular Weight: 377.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(NC(=O)CCCNC(=O)[C@@H](N)C2CCCCC2)cncc1C(=O)O
Standard InChI: InChI=1S/C18H27N5O4/c19-15(11-5-2-1-3-6-11)17(25)22-8-4-7-14(24)23-13-10-21-9-12(16(13)20)18(26)27/h9-11,15H,1-8,19H2,(H2,20,21)(H,22,25)(H,23,24)(H,26,27)/t15-/m0/s1
Standard InChI Key: VMLAKMIRFIHBCH-HNNXBMFYSA-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: 377.45 | Molecular Weight (Monoisotopic): 377.2063 | AlogP: 1.10 | #Rotatable Bonds: 8 |
| 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: -1.20 | CX LogD: -2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.51 |
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):