| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554779
Max Phase: Preclinical
Molecular Formula: C21H33N5O4
Molecular Weight: 419.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)[C@@H](N)C1CCCCC1
Standard InChI: InChI=1S/C21H33N5O4/c1-12(2)8-14(25-20(28)18(22)13-6-4-3-5-7-13)9-17(27)26-16-11-24-10-15(19(16)23)21(29)30/h10-14,18H,3-9,22H2,1-2H3,(H2,23,24)(H,25,28)(H,26,27)(H,29,30)/t14-,18-/m0/s1
Standard InChI Key: QHRIFYBIOMBNOI-KSSFIOAISA-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: 419.53 | Molecular Weight (Monoisotopic): 419.2533 | AlogP: 2.13 | #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: -0.26 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -0.20 |
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):