| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609768
Max Phase: Preclinical
Molecular Formula: C21H34N6O4
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H34N6O4/c1-2-3-4-5-6-7-8-9-10-11-23-20(30)17-15(28)16(29)21(31-17)27-13-26-14-18(22)24-12-25-19(14)27/h12-13,15-17,21,28-29H,2-11H2,1H3,(H,23,30)(H2,22,24,25)/t15-,16+,17-,21?/m0/s1
Standard InChI Key: BYVZQVBXRFZWMY-VDXVPGQCSA-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: 434.54 | Molecular Weight (Monoisotopic): 434.2642 | AlogP: 1.67 | #Rotatable Bonds: 12 |
| 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: 12.40 | CX Basic pKa: 4.92 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: 0.43 |
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):