ID: ALA3706478
Max Phase: Preclinical
Molecular Formula: C6H6O3S
Molecular Weight: 158.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(O)c1cccs1
Standard InChI: InChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5,7H,(H,8,9)
Standard InChI Key: WPWZFAUHXAPBFF-UHFFFAOYSA-N
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: 158.18 | Molecular Weight (Monoisotopic): 158.0038 | AlogP: 0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 0.81 | CX LogD: -2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.67 | Np Likeness Score: -0.98 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):