| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610704
Max Phase: Preclinical
Molecular Formula: C13H21N7O3
Molecular Weight: 323.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCNC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/t7-,9-,10-,13?/m1/s1
Standard InChI Key: MSHFOWYMHIZSJV-RJNFYWFKSA-N
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: 323.36 | Molecular Weight (Monoisotopic): 323.1706 | AlogP: -2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 157.36 | Molecular Species: BASE | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 9.87 | CX LogP: -2.50 | CX LogD: -5.43 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: 0.88 |
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):