| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864346
Max Phase: Preclinical
Molecular Formula: C22H16BrNO3
Molecular Weight: 422.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccc(Br)cc1C(=O)O
Standard InChI: InChI=1S/C22H16BrNO3/c23-18-11-12-20(19(14-18)22(26)27)24-21(25)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H,24,25)(H,26,27)/b13-8+
Standard InChI Key: CTKFEGDJHCPIKY-MDWZMJQESA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 2 348 Activities
SH-SY5Y 11521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Transient receptor potential cation channel subfamily M member 8 1168 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phospholipase A2 group 1B 720 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 422.28 | Molecular Weight (Monoisotopic): 421.0314 | AlogP: 5.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.41 | CX Basic pKa: | CX LogP: 6.29 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.64 |
References
| 1. Zhang H, Yu P, Lin H, Jin Z, Zhao S, Zhang Y, Xu Q, Jin H, Liu Z, Yang W, Zhang L.. (2021) The Discovery of Novel ACA Derivatives as Specific TRPM2 Inhibitors that Reduce Ischemic Injury Both In Vitro and In Vivo., 64 (7.0): [PMID:33784097] [10.1021/acs.jmedchem.0c02129] |
Source
Source(1):