| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1201906
Max Phase: Preclinical
Molecular Formula: C20H26N2O8S
Molecular Weight: 364.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C)CC#CCN1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C18H24N2O4S.C2H2O4/c1-15-6-8-18(9-7-15)25(22,23)24-17-10-13-20(14-17)12-5-4-11-19(3)16(2)21;3-1(4)2(5)6/h6-9,17H,10-14H2,1-3H3;(H,3,4)(H,5,6)
Standard InChI Key: SECBSLSWCBAVON-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: 364.47 | Molecular Weight (Monoisotopic): 364.1457 | AlogP: 1.26 | #Rotatable Bonds: 5 |
| 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: 6.21 | CX LogP: 1.73 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.02 |
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):