| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091628
Max Phase: Preclinical
Molecular Formula: C13H11NO2
Molecular Weight: 213.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 4-(4-Hydroxybenzylideneamino)Phenol
Synonyms from Alternative Forms(1):
Canonical SMILES: Oc1ccc(/C=N/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C13H11NO2/c15-12-5-1-10(2-6-12)9-14-11-3-7-13(16)8-4-11/h1-9,15-16H/b14-9+
Standard InChI Key: LJMQHGKETUOVSG-NTEUORMPSA-N
Associated Targets(Human)
HepG2 196354 Activities
S-100 protein beta chain 30 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: 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: 213.24 | Molecular Weight (Monoisotopic): 213.0790 | AlogP: 2.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 3.17 | CX LogP: 3.24 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.56 |
References
| 1. Cheng LX, Tang JJ, Luo H, Jin XL, Dai F, Yang J, Qian YP, Li XZ, Zhou B.. (2010) Antioxidant and antiproliferative activities of hydroxyl-substituted Schiff bases., 20 (8): [PMID:20346660] [10.1016/j.bmcl.2010.03.039] |
| 2. Lu J, Li C, Chai YF, Yang DY, Sun CR.. (2012) The antioxidant effect of imine resveratrol analogues., 22 (17): [PMID:22832313] [10.1016/j.bmcl.2012.06.026] |
| 3. Yoshimura C, Miyafusa T, Tsumoto K.. (2013) Identification of small-molecule inhibitors of the human S100B-p53 interaction and evaluation of their activity in human melanoma cells., 21 (5): [PMID:23375094] [10.1016/j.bmc.2012.12.042] |
| 4. Narang R, Kumar R, Kalra S, Nayak SK, Khatik GL, Kumar GN, Sudhakar K, Singh SK.. (2019) Recent advancements in mechanistic studies and structure activity relationship of FoF1 ATP synthase inhibitor as antimicrobial agent., 182 [PMID:31493745] [10.1016/j.ejmech.2019.111644] |
Source
Source(1):