| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA538110
Max Phase: Preclinical
Molecular Formula: C14H23BrN6O3S
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+](CCCN)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
Standard InChI: InChI=1S/C14H23N6O3S.BrH/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20;/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18);1H/q+1;/p-1/t8-,10-,11-,14?,24?;/m1./s1
Standard InChI Key: OEAYLEZTGRZEBU-YHHVXNCDSA-M
Associated Targets(non-human)
S-adenosylmethionine decarboxylase 1 105 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: 355.44 | Molecular Weight (Monoisotopic): 355.1547 | AlogP: -1.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.33 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 10.09 | CX LogP: -2.75 | CX LogD: -1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: 0.99 |
References
| 1. Kolb M, Danzin C, Barth J, Claverie N.. (1982) Synthesis and biochemical properties of chemically stable product analogues of the reaction catalyzed by S-adenosyl-L-methionine decarboxylase., 25 (5): [PMID:7086841] [10.1021/jm00347a014] |
Source
Source(1):