| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643653
Max Phase: Preclinical
Molecular Formula: C21H24N4O4
Molecular Weight: 396.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)C1(c2ccccc2)CC1
Standard InChI: InChI=1S/C21H24N4O4/c1-20(2,25-19(29)21(8-9-21)13-6-4-3-5-7-13)10-16(26)24-15-12-23-11-14(17(15)22)18(27)28/h3-7,11-12H,8-10H2,1-2H3,(H2,22,23)(H,24,26)(H,25,29)(H,27,28)
Standard InChI Key: FYIOAPSLNDQRFB-UHFFFAOYSA-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: 396.45 | Molecular Weight (Monoisotopic): 396.1798 | AlogP: 2.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.41 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.71 | CX Basic pKa: 9.33 | CX LogP: 0.56 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.63 |
References
| 1. Yamada K, Matsumoto R, Suzuki Y, Mori S, Kitajima S.. (2020) Design, synthesis and evaluation of unnatural peptides as T1R2/T1R3 PAMs., 30 (8): [PMID:32063432] [10.1016/j.bmcl.2020.127000] |
Source
Source(1):