| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA608293
Max Phase: Preclinical
Molecular Formula: C14H20N6O5
Molecular Weight: 352.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CONC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H20N6O5/c1-6(2)3-24-19-13(23)10-8(21)9(22)14(25-10)20-5-18-7-11(15)16-4-17-12(7)20/h4-6,8-10,14,21-22H,3H2,1-2H3,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14?/m0/s1
Standard InChI Key: GCWNBWOAXTZZMS-JDSSLJPYSA-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: 352.35 | Molecular Weight (Monoisotopic): 352.1495 | AlogP: -1.27 | #Rotatable Bonds: 5 |
| 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: -1.73 | CX LogD: -1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 0.47 |
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):