ID: ALA3706466
Chembl Id: CHEMBL3706466
Cas Number: 4746-63-8
PubChem CID: 12723754
Product Number: H727063
Max Phase: Preclinical
Molecular Formula: C10H8O3S2
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(O)(c1cccs1)c1cccs1
Standard InChI: InChI=1S/C10H8O3S2/c11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8/h1-6,13H,(H,11,12)
Standard InChI Key: FVEJUHUCFCAYRP-UHFFFAOYSA-N
| 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 |
| 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: 240.31 | Molecular Weight (Monoisotopic): 239.9915 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.53 | CX Basic pKa: ┄ | CX LogP: 2.38 | CX LogD: -0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.86 | Np Likeness Score: -0.48 |
| 1. FDA drug approval package for Tiotropium, |
Source(1):
