MSB
ID: ALA3856122
Chembl Id: CHEMBL3856122
Cas Number: 1709-60-0
PubChem CID: 6913934
Max Phase: Preclinical
Molecular Formula: C7H8O3S
Molecular Weight: 172.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(S(=O)O)cc1
Standard InChI: InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)
Standard InChI Key: YVZWQPOTHRMEQW-UHFFFAOYSA-N
Alternative Forms
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 |
|---|
Calculated Properties
| Molecular Weight: 172.20 | Molecular Weight (Monoisotopic): 172.0194 | AlogP: 1.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.65 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: -1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.68 | Np Likeness Score: -0.41 |
References
| 1. Unpublished dataset, |
Source
Source(1):