ID: ALA3706479
Chembl Id: CHEMBL3706479
PubChem CID: 122197268
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)(c3cccs3)C34OC3C=CS4)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C19H22NO5S2/c1-20(2)11-8-10(9-12(20)16-15(11)24-16)23-17(21)18(22,14-4-3-6-26-14)19-13(25-19)5-7-27-19/h3-7,10-13,15-16,22H,8-9H2,1-2H3/q+1/t10-,11-,12+,13?,15-,16+,18?,19?
Standard InChI Key: BECIZFBLXAODNP-HVNVHWKESA-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: 10.00 | CX Basic pKa: ┄ | CX LogP: -2.37 | CX LogD: -2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 0.79 |
References
| 1. FDA drug approval package for Tiotropium, |
Source
Source(1):