| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644184
Max Phase: Preclinical
Molecular Formula: C27H42N6O5
Molecular Weight: 530.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C1CCCCC1
Standard InChI: InChI=1S/C27H42N6O5/c1-27(2,13-20(34)31-19-15-30-14-18(22(19)29)26(37)38)33-25(36)23(17-11-7-4-8-12-17)32-24(35)21(28)16-9-5-3-6-10-16/h14-17,21,23H,3-13,28H2,1-2H3,(H2,29,30)(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t21-,23-/m0/s1
Standard InChI Key: MTWGAFIHGJNCLX-GMAHTHKFSA-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: 530.67 | Molecular Weight (Monoisotopic): 530.3217 | AlogP: 2.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 189.53 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 9.33 | CX LogP: 0.17 | CX LogD: -0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -0.40 |
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):