| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2092773
Max Phase: Preclinical
Molecular Formula: C17H24N6O4
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@@H](NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
Standard InChI: InChI=1S/C17H24N6O4/c1-8-2-4-9(5-3-8)22-16(26)13-11(24)12(25)17(27-13)23-7-21-10-14(18)19-6-20-15(10)23/h6-9,11-13,17,24-25H,2-5H2,1H3,(H,22,26)(H2,18,19,20)/t8-,9+,11-,12+,13-,17+/m0/s1
Standard InChI Key: RTKWIDBXPQNBNM-YQYAWQTKSA-N
Associated Targets(non-human)
G protein-coupled receptor 80 40 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 376.42 | Molecular Weight (Monoisotopic): 376.1859 | AlogP: -0.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 148.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 4.92 | CX LogP: -0.27 | CX LogD: -0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: 0.36 |
References
| 1. Umino T, Yoshioka K, Saitoh Y, Minakawa N, Nakata H, Matsuda A.. (2001) Nucleosides and nucleotides. 200. Reinvestigation of 5'-N-ethylcarboxamidoadenosine derivatives: structure-activity relationships for P(3) purinoceptor-like proteins., 44 (2): [PMID:11170630] [10.1021/jm000150k] |
Source
Source(1):