ID: ALA1233860
Chembl Id: CHEMBL1233860
Cas Number: 583-92-6
PubChem CID: 473
Max Phase: Preclinical
Molecular Formula: C5H8O3S
Molecular Weight: 148.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCCC(=O)C(=O)O
Standard InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Standard InChI Key: SXFSQZDSUWACKX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 148.18 | Molecular Weight (Monoisotopic): 148.0194 | AlogP: 0.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.30 | CX Basic pKa: ┄ | CX LogP: 1.12 | CX LogD: -2.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.59 | Np Likeness Score: 0.00 |
| 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] |
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