| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608003
Max Phase: Preclinical
Molecular Formula: C19H22N6O6
Molecular Weight: 430.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC
Standard InChI: InChI=1S/C19H22N6O6/c1-29-10-4-3-9(5-11(10)30-2)6-21-18(28)15-13(26)14(27)19(31-15)25-8-24-12-16(20)22-7-23-17(12)25/h3-5,7-8,13-15,19,26-27H,6H2,1-2H3,(H,21,28)(H2,20,22,23)/t13-,14+,15-,19?/m0/s1
Standard InChI Key: LQAZHNHWXDUXTM-FRLFKWGPSA-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: 430.42 | Molecular Weight (Monoisotopic): 430.1601 | AlogP: -0.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 166.87 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.31 | CX Basic pKa: 4.92 | CX LogP: -0.94 | CX LogD: -0.94 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 0.23 |
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):