ID: ALA3706468
Chembl Id: CHEMBL3706468
PubChem CID: 122197264
Max Phase: Preclinical
Molecular Formula: C19H24NO6S2+
Molecular Weight: 426.54
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=CC(O)C(O)S3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C19H24NO6S2/c1-20(2)10-6-9(7-11(20)16-15(10)26-16)25-18(23)19(24,13-4-3-5-27-13)14-8-12(21)17(22)28-14/h3-5,8-12,15-17,21-22,24H,6-7H2,1-2H3/q+1/t9-,10-,11+,12?,15-,16+,17?,19?
Standard InChI Key: YSJRUJHYRCNLIQ-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: 426.54 | Molecular Weight (Monoisotopic): 426.1040 | AlogP: 0.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.52 | CX Basic pKa: ┄ | CX LogP: -4.05 | CX LogD: -4.05 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: 0.79 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):