| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639075
Max Phase: Preclinical
Molecular Formula: C22H29N5O4
Molecular Weight: 427.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)CC[C@@H](N)Cc1ccccc1
Standard InChI: InChI=1S/C22H29N5O4/c1-22(2,11-19(29)26-17-13-25-12-16(20(17)24)21(30)31)27-18(28)9-8-15(23)10-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,23H2,1-2H3,(H2,24,25)(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1
Standard InChI Key: JCUPJDNJMMSMPJ-OAHLLOKOSA-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: 427.51 | Molecular Weight (Monoisotopic): 427.2220 | AlogP: 1.94 | #Rotatable Bonds: 10 |
| 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: 9.94 | CX LogP: -1.29 | CX LogD: -1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.46 |
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):