| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644266
Max Phase: Preclinical
Molecular Formula: C23H38N4O4
Molecular Weight: 434.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)NC(C)(C)CC(=O)Nc1cncc(C(=O)O)c1N
Standard InChI: InChI=1S/C23H38N4O4/c1-4-5-6-7-8-9-10-11-12-13-19(28)27-23(2,3)14-20(29)26-18-16-25-15-17(21(18)24)22(30)31/h15-16H,4-14H2,1-3H3,(H2,24,25)(H,26,29)(H,27,28)(H,30,31)
Standard InChI Key: ZYRDTVPSXRXICR-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: 434.58 | Molecular Weight (Monoisotopic): 434.2893 | AlogP: 4.51 | #Rotatable Bonds: 15 |
| 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: 2.79 | CX LogD: 2.78 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -0.45 |
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):