| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800510
Max Phase: Preclinical
Molecular Formula: C9H10O
Molecular Weight: 134.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Cc1ccccc1
Standard InChI: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Standard InChI Key: QCCDLTOVEPVEJK-UHFFFAOYSA-N
Associated Targets(Human)
C-terminal-binding protein 2 36 Activities
Molecule Features
| Natural Product: Yes | 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: 134.18 | Molecular Weight (Monoisotopic): 134.0732 | AlogP: 1.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.60 | Np Likeness Score: 0.00 |
References
| 1. Korwar S, Morris BL, Parikh HI, Coover RA, Doughty TW, Love IM, Hilbert BJ, Royer WE, Kellogg GE, Grossman SR, Ellis KC.. (2016) Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP)., 24 (12): [PMID:27156192] [10.1016/j.bmc.2016.04.037] |
| 2. Madden KS, Todd PMT, Urata K, Russell AJ, Vincent KA, Reeve HA.. (2023) A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases., 83 [PMID:36966660] [10.1016/j.bmc.2023.117255] |
Source
Source(1):