| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1092139
Max Phase: Preclinical
Molecular Formula: C15H9N3O4
Molecular Weight: 295.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1cccnc1
Standard InChI: InChI=1S/C15H9N3O4/c19-15-13(8-10-2-1-7-16-9-10)17-14(22-15)11-3-5-12(6-4-11)18(20)21/h1-9H/b13-8-
Standard InChI Key: GVPVVVZMPXPDGR-JYRVWZFOSA-N
Associated Targets(Human)
Death-associated protein kinase 3 2108 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: 295.25 | Molecular Weight (Monoisotopic): 295.0593 | AlogP: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -1.58 |
References
| 1. Okamoto M, Takayama K, Shimizu T, Muroya A, Furuya T.. (2010) Structure-activity relationship of novel DAPK inhibitors identified by structure-based virtual screening., 18 (7): [PMID:20206532] [10.1016/j.bmc.2010.02.018] |
Source
Source(1):