| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1090983
Max Phase: Preclinical
Molecular Formula: C17H14N2O4
Molecular Weight: 310.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1OC
Standard InChI: InChI=1S/C17H14N2O4/c1-21-14-6-5-12(9-15(14)22-2)16-19-13(17(20)23-16)8-11-4-3-7-18-10-11/h3-10H,1-2H3/b13-8-
Standard InChI Key: VQKPPWJEZADXST-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: 310.31 | Molecular Weight (Monoisotopic): 310.0954 | AlogP: 2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.04 |
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):