| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645848
Max Phase: Preclinical
Molecular Formula: C17H25N5O4
Molecular Weight: 363.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)C[C@@H]1CCNC1
Standard InChI: InChI=1S/C17H25N5O4/c1-17(2,22-13(23)5-10-3-4-19-7-10)6-14(24)21-12-9-20-8-11(15(12)18)16(25)26/h8-10,19H,3-7H2,1-2H3,(H2,18,20)(H,21,24)(H,22,23)(H,25,26)/t10-/m0/s1
Standard InChI Key: MAUBRNOKDQOWJB-JTQLQIEISA-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: 363.42 | Molecular Weight (Monoisotopic): 363.1907 | AlogP: 0.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 146.44 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 11.25 | CX LogP: -3.27 | CX LogD: -3.95 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.59 |
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):