ID: ALA3706474
Chembl Id: CHEMBL3706474
PubChem CID: 122197267
Max Phase: Preclinical
Molecular Formula: C15H18NO4S+
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(=O)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C15H18NO4S/c1-16(2)9-6-8(7-10(16)14-13(9)20-14)19-15(18)12(17)11-4-3-5-21-11/h3-5,8-10,13-14H,6-7H2,1-2H3/q+1/t8-,9-,10+,13-,14+
Standard InChI Key: XEEZXIVKXCCLHC-OTDFPYDRSA-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: 308.38 | Molecular Weight (Monoisotopic): 308.0951 | AlogP: 1.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -2.50 | CX LogD: -2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.28 | Np Likeness Score: 0.37 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):