| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611588
Max Phase: Preclinical
Molecular Formula: C11H16N8O3
Molecular Weight: 308.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H16N8O3/c12-8-5-9(17-2-16-8)19(3-18-5)10-7(21)6(20)4(22-10)1-15-11(13)14/h2-4,6-7,10,20-21H,1H2,(H2,12,16,17)(H4,13,14,15)/t4-,6-,7-,10?/m1/s1
Standard InChI Key: CMXCVCOPPKFMKR-VTHZCTBJSA-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: 308.30 | Molecular Weight (Monoisotopic): 308.1345 | AlogP: -2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 181.21 | Molecular Species: BASE | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 11.70 | CX LogP: -2.86 | CX LogD: -4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.26 | Np Likeness Score: 0.92 |
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):