| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644953
Max Phase: Preclinical
Molecular Formula: C18H27N5O4
Molecular Weight: 377.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)C1(N)CCCCC1
Standard InChI: InChI=1S/C18H27N5O4/c1-17(2,23-16(27)18(20)6-4-3-5-7-18)8-13(24)22-12-10-21-9-11(14(12)19)15(25)26/h9-10H,3-8,20H2,1-2H3,(H2,19,21)(H,22,24)(H,23,27)(H,25,26)
Standard InChI Key: MGKRFVMJNFVCEO-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: 377.45 | Molecular Weight (Monoisotopic): 377.2063 | AlogP: 1.25 | #Rotatable Bonds: 6 |
| 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: -1.65 | CX LogD: -2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.39 |
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):