| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3798514
Max Phase: Preclinical
Molecular Formula: C9H8O2S
Molecular Weight: 180.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=S)Cc1ccccc1
Standard InChI: InChI=1S/C9H8O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
Standard InChI Key: MKEFQJVTBFZDGF-UHFFFAOYSA-N
Associated Targets(Human)
C-terminal-binding protein 2 36 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: 180.23 | Molecular Weight (Monoisotopic): 180.0245 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.46 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: -0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.72 | Np Likeness Score: -0.28 |
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] |
Source
Source(1):