| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414984
Max Phase: Preclinical
Molecular Formula: C13H10N4O2
Molecular Weight: 254.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc2c3c([nH]c12)-c1n[nH]cc1CC3
Standard InChI: InChI=1S/C13H10N4O2/c18-17(19)10-3-1-2-8-9-5-4-7-6-14-16-11(7)13(9)15-12(8)10/h1-3,6,15H,4-5H2,(H,14,16)
Standard InChI Key: YSUBMJNTMDRUBJ-UHFFFAOYSA-N
Associated Targets(Human)
MAPK10 Tchem Mitogen-activated protein kinase 10/Receptor-interacting serine/threonine-protein kinase 1 (33 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: 254.25 | Molecular Weight (Monoisotopic): 254.0804 | AlogP: 2.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 2.30 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -0.89 |
References
| 1. Wu Z, Li Y, Cai Y, Yuan J, Yuan C.. (2013) A novel necroptosis inhibitor-necrostatin-21 and its SAR study., 23 (17): [PMID:23886688] [10.1016/j.bmcl.2013.06.073] |
Source
Source(1):