| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA335542
Max Phase: Preclinical
Molecular Formula: C24H36N6O5S2
Molecular Weight: 552.72
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): CDD-0273
Synonyms from Alternative Forms(1):
Canonical SMILES: CN1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCCN(C)C2)C1
Standard InChI: InChI=1S/C24H36N6O5S2/c1-29-7-3-5-19(17-29)21-23(27-36-25-21)34-15-13-32-11-9-31-10-12-33-14-16-35-24-22(26-37-28-24)20-6-4-8-30(2)18-20/h5-6H,3-4,7-18H2,1-2H3
Standard InChI Key: NHUURXLCGOCXHZ-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M1 12690 Activities
Muscarinic acetylcholine receptor M5 4677 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M4 6041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M2 10671 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M3 7750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscarinic acetylcholine receptor M1/M5 chimeric protein 31 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: 552.72 | Molecular Weight (Monoisotopic): 552.2189 | AlogP: 2.33 | #Rotatable Bonds: 16 |
| Polar Surface Area: 104.19 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 2.80 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.44 |
References
| 1. Cao Y, Zhang M, Wu C, Lee S, Wroblewski ME, Whipple T, Nagy PI, Takács-Novák K, Balázs A, Torös S, Messer WS.. (2003) Synthesis and biological characterization of 1-methyl-1,2,5,6-tetrahydropyridyl-1,2,5-thiadiazole derivatives as muscarinic agonists for the treatment of neurological disorders., 46 (20): [PMID:13678406] [10.1021/jm0301235] |
| 2. Rajeswaran WG, Cao Y, Huang XP, Wroblewski ME, Colclough T, Lee S, Liu F, Nagy PI, Ellis J, Levine BA, Nocka KH, Messer WS.. (2001) Design, synthesis, and biological characterization of bivalent 1-methyl-1,2,5,6-tetrahydropyridyl-1,2,5-thiadiazole derivatives as selective muscarinic agonists., 44 (26): [PMID:11741475] [10.1021/jm0102405] |
| 3. Tejada FR, Nagy PI, Xu M, Wu C, Katz T, Dorsey J, Rieman M, Lawlor E, Warrier M, Messer WS.. (2006) Design and synthesis of novel derivatives of the muscarinic agonist tetra(ethylene glycol)(3-methoxy-1,2,5-thiadiazol-4-yl) [3-(1-methyl-1,2,5,6-tetrahydropyrid-3-yl)-1,2,5-thiadiazol-4-yl] ether (CDD-0304): effects of structural modifications on the binding and activity at muscarinic receptor subtypes and chimeras., 49 (25): [PMID:17149881] [10.1021/jm0606995] |
Source
Source(1):