| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414974
Max Phase: Preclinical
Molecular Formula: C15H15N3
Molecular Weight: 237.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc2c(n1)-c1c(c3ccccc3n1C)CC2
Standard InChI: InChI=1S/C15H15N3/c1-17-9-10-7-8-12-11-5-3-4-6-13(11)18(2)15(12)14(10)16-17/h3-6,9H,7-8H2,1-2H3
Standard InChI Key: NCBDMHAAALYYBB-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: 237.31 | Molecular Weight (Monoisotopic): 237.1266 | AlogP: 2.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 22.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.86 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.51 |
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):