| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA560754
Max Phase: Preclinical
Molecular Formula: C10H13N5O3
Molecular Weight: 251.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCNc1ccc([N+](=O)[O-])c2nonc12
Standard InChI: InChI=1S/C10H13N5O3/c11-5-1-2-6-12-7-3-4-8(15(16)17)10-9(7)13-18-14-10/h3-4,12H,1-2,5-6,11H2
Standard InChI Key: AGHCNLCZDDXGBE-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-MG 239 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: 251.25 | Molecular Weight (Monoisotopic): 251.1018 | AlogP: 1.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.11 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 0.52 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: -1.50 |
References
| 1. Guminski Y, Grousseaud M, Cugnasse S, Brel V, Annereau JP, Vispé S, Guilbaud N, Barret JM, Bailly C, Imbert T.. (2009) Synthesis of conjugated spermine derivatives with 7-nitrobenzoxadiazole (NBD), rhodamine and bodipy as new fluorescent probes for the polyamine transport system., 19 (9): [PMID:19332372] [10.1016/j.bmcl.2009.03.052] |
Source
Source(1):