| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604770
Max Phase: Preclinical
Molecular Formula: C15H22N4O3S
Molecular Weight: 338.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CSC[C@H]1OC(n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H22N4O3S/c1-8(2)5-23-6-10-12(20)13(21)15(22-10)19-7-18-11-9(16)3-4-17-14(11)19/h3-4,7-8,10,12-13,15,20-21H,5-6H2,1-2H3,(H2,16,17)/t10-,12-,13-,15?/m1/s1
Standard InChI Key: QCURFAQKLLLRDS-WTGDJLFUSA-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: 338.43 | Molecular Weight (Monoisotopic): 338.1413 | AlogP: 1.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 5.18 | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 0.53 |
References
| 1. Pankaskie MC, Kachur JF, Itoh T, Gordon RK, Chiang PK.. (1985) Inhibition of muscarinic receptor binding and acetylcholine-induced contraction of guinea pig ileum by analogues of 5'-(isobutylthio)adenosine., 28 (8): [PMID:3874962] [10.1021/jm00146a027] |
Source
Source(1):