| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471408
Max Phase: Preclinical
Molecular Formula: C17H22N4O4
Molecular Weight: 346.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NCc1ccc(-c2cncc(C(=O)O)c2N)o1
Standard InChI: InChI=1S/C17H22N4O4/c1-3-9(2)14(18)16(22)21-6-10-4-5-13(25-10)11-7-20-8-12(15(11)19)17(23)24/h4-5,7-9,14H,3,6,18H2,1-2H3,(H2,19,20)(H,21,22)(H,23,24)/t9-,14-/m0/s1
Standard InChI Key: OARSSGWWAVGDEQ-XPTSAGLGSA-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: 346.39 | Molecular Weight (Monoisotopic): 346.1641 | AlogP: 1.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.47 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 8.68 | CX LogP: -0.75 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.56 |
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):