| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091785
Max Phase: Preclinical
Molecular Formula: C15H8ClN3O4
Molecular Weight: 329.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccnc1
Standard InChI: InChI=1S/C15H8ClN3O4/c16-11-4-3-10(7-13(11)19(21)22)14-18-12(15(20)23-14)6-9-2-1-5-17-8-9/h1-8H/b12-6-
Standard InChI Key: UEHRUUYVLMTINQ-SDQBBNPISA-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: 329.70 | Molecular Weight (Monoisotopic): 329.0203 | AlogP: 2.99 | #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: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.89 |
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):