| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414915
Max Phase: Preclinical
Molecular Formula: C13H10FN3
Molecular Weight: 227.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
Standard InChI: InChI=1S/C13H10FN3/c14-8-2-4-11-10(5-8)9-3-1-7-6-15-17-12(7)13(9)16-11/h2,4-6,16H,1,3H2,(H,15,17)
Standard InChI Key: OATRVESVKDIUOS-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: 227.24 | Molecular Weight (Monoisotopic): 227.0859 | AlogP: 2.80 | #Rotatable Bonds: 0 |
| Polar Surface Area: 44.47 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.39 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: -0.82 |
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):