| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1201905
Max Phase: Preclinical
Molecular Formula: C14H22N2O8S
Molecular Weight: 288.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C)CC#CCN1CCC(OS(C)(=O)=O)C1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C12H20N2O4S.C2H2O4/c1-11(15)13(2)7-4-5-8-14-9-6-12(10-14)18-19(3,16)17;3-1(4)2(5)6/h12H,6-10H2,1-3H3;(H,3,4)(H,5,6)
Standard InChI Key: SZICEEMVNGVASZ-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor 3770 Activities
A9 98 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M3 70 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
cyclic AMP phosphoprotein 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 288.37 | Molecular Weight (Monoisotopic): 288.1144 | AlogP: -0.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: -0.90 | CX LogD: -0.94 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -0.93 |
References
| 1. Bradbury BJ, Baumgold J, Paek R, Kammula U, Zimmet J, Jacobson KA.. (1991) Muscarinic receptor binding and activation of second messengers by substituted N-methyl-N-[4-(1-azacycloalkyl)-2-butynyl]acetamides., 34 (3): [PMID:1848294] [10.1021/jm00107a029] |
Source
Source(1):