| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091426
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O3
Molecular Weight: 359.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1Br
Standard InChI: InChI=1S/C16H11BrN2O3/c1-21-14-5-4-11(8-12(14)17)15-19-13(16(20)22-15)7-10-3-2-6-18-9-10/h2-9H,1H3/b13-7-
Standard InChI Key: BTISEUNLGQBPKF-QPEQYQDCSA-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: 359.18 | Molecular Weight (Monoisotopic): 357.9953 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -1.16 |
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):