| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609487
Max Phase: Preclinical
Molecular Formula: C20H31N7O5
Molecular Weight: 449.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H31N7O5/c1-12(28)22-8-6-4-2-3-5-7-9-23-19(31)16-14(29)15(30)20(32-16)27-11-26-13-17(21)24-10-25-18(13)27/h10-11,14-16,20,29-30H,2-9H2,1H3,(H,22,28)(H,23,31)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1
Standard InChI Key: KPBXYHTYRSJTOG-BITNSZHFSA-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: 449.51 | Molecular Weight (Monoisotopic): 449.2387 | AlogP: -0.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 177.51 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 4.92 | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: 0.34 |
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):