| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392212
Max Phase: Preclinical
Molecular Formula: C13H19N7O3
Molecular Weight: 321.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC/C=C\NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H19N7O3/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/h1,3,5-7,9-10,13,16,21-22H,2,4,14H2,(H2,15,17,18)/b3-1-/t7-,9-,10-,13-/m0/s1
Standard InChI Key: ISECYUURRSIGAR-XIVAQYSHSA-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: 321.34 | Molecular Weight (Monoisotopic): 321.1549 | AlogP: -1.91 | #Rotatable Bonds: 5 |
| 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: 9.32 | CX LogP: -2.26 | CX LogD: -4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: 0.87 |
References
| 1. Casero RA, Woster PM.. (2001) Terminally alkylated polyamine analogues as chemotherapeutic agents., 44 (1): [PMID:11141084] [10.1021/jm000084m] |
Source
Source(1):