| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414978
Max Phase: Preclinical
Molecular Formula: C12H9N3
Molecular Weight: 195.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c3c([nH]c2c1)-c1n[nH]cc1C3
Standard InChI: InChI=1S/C12H9N3/c1-2-4-10-8(3-1)9-5-7-6-13-15-11(7)12(9)14-10/h1-4,6,14H,5H2,(H,13,15)
Standard InChI Key: NDMWWUUFGUNZRU-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: 195.22 | Molecular Weight (Monoisotopic): 195.0796 | AlogP: 2.46 | #Rotatable Bonds: 0 |
| Polar Surface Area: 44.47 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 2.31 | CX LogP: 2.45 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.44 | Np Likeness Score: -0.50 |
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):