ID: ALA3706467
Chembl Id: CHEMBL3706467
PubChem CID: 122197263
Max Phase: Preclinical
Molecular Formula: C19H22NO5S2+
Molecular Weight: 408.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(C3=CC4OC4S3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C19H22NO5S2/c1-20(2)10-6-9(7-11(20)16-15(10)25-16)23-18(21)19(22,13-4-3-5-26-13)14-8-12-17(24-12)27-14/h3-5,8-12,15-17,22H,6-7H2,1-2H3/q+1/t9-,10-,11+,12?,15-,16+,17?,19?
Standard InChI Key: YEAMHTXDSGCXQR-APCYSLLASA-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: 408.52 | Molecular Weight (Monoisotopic): 408.0934 | AlogP: 1.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.53 | CX Basic pKa: ┄ | CX LogP: -2.89 | CX LogD: -2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 0.60 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):