| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160139
Max Phase: Preclinical
Molecular Formula: C17H23NO6S
Molecular Weight: 279.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)OC1CC2CCC(C1)N2C)c1ccsc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C15H21NO2S.C2H2O4/c1-10(11-5-6-19-9-11)15(17)18-14-7-12-3-4-13(8-14)16(12)2;3-1(4)2(5)6/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: VUBOTRGFCZABTG-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor 91 Activities
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 |
|---|
Properties
| Molecular Weight: 279.41 | Molecular Weight (Monoisotopic): 279.1293 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 2.63 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.19 |
References
| 1. Gualtieri F, Conti G, Dei S, Giovannoni MP, Nannucci F, Romanelli MN, Scapecchi S, Teodori E, Fanfani L, Ghelardini C.. (1994) Presynaptic cholinergic modulators as potent cognition enhancers and analgesic drugs. 1. Tropic and 2-phenylpropionic acid esters., 37 (11): [PMID:8201605] [10.1021/jm00037a022] |
Source
Source(1):