| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608587
Max Phase: Preclinical
Molecular Formula: C12H16N6O5
Molecular Weight: 324.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCONC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16N6O5/c1-2-22-17-11(21)8-6(19)7(20)12(23-8)18-4-16-5-9(13)14-3-15-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,17,21)(H2,13,14,15)/t6-,7+,8-,12?/m0/s1
Standard InChI Key: HUOPPEPOYIWOPW-QQIVLSGASA-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: 324.30 | Molecular Weight (Monoisotopic): 324.1182 | AlogP: -1.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 157.64 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 4.93 | CX LogP: -2.61 | CX LogD: -2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.47 | Np Likeness Score: 0.37 |
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):