| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144208
Max Phase: Preclinical
Molecular Formula: C22H38N7O16P3S2
Molecular Weight: 813.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C22H38N7O16P3S2/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-50-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17?,21-/m1/s1
Standard InChI Key: FFKBJBIVDRSJLG-BWGWEBPHSA-N
Associated Targets(Human)
Choline acetylase 63 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: 813.63 | Molecular Weight (Monoisotopic): 813.1029 | AlogP: -0.58 | #Rotatable Bonds: 20 |
| Polar Surface Area: 346.56 | Molecular Species: ACID | HBA: 19 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.82 | CX Basic pKa: 4.84 | CX LogP: -5.39 | CX LogD: -11.47 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: 0.65 |
References
| 1. Mautner HG, Merrill RE, Currier SF, Harvey G.. (1981) Interaction of aromatic dyes with the coenzyme A binding site of choline acetyltransferase., 24 (12): [PMID:7310833] [10.1021/jm00144a035] |
Source
Source(1):