| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531239
Max Phase: Preclinical
Molecular Formula: C19H24N4O4
Molecular Weight: 372.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1c(C(=O)O)cncc1-c1ccc(CNC(=O)[C@@H](N)C2CCCCC2)o1
Standard InChI: InChI=1S/C19H24N4O4/c20-16(11-4-2-1-3-5-11)18(24)23-8-12-6-7-15(27-12)13-9-22-10-14(17(13)21)19(25)26/h6-7,9-11,16H,1-5,8,20H2,(H2,21,22)(H,23,24)(H,25,26)/t16-/m0/s1
Standard InChI Key: NCVZEGINLROHBI-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: 372.43 | Molecular Weight (Monoisotopic): 372.1798 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| 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: -0.33 | CX LogD: -1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.53 |
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):