| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160026
Max Phase: Preclinical
Molecular Formula: C29H21N7O12S3
Molecular Weight: 755.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(O)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C29H21N7O12S3/c30-24-21(51(46,47)48)12-19(22-23(24)26(38)17-4-2-1-3-16(17)25(22)37)31-14-7-10-18(20(11-14)50(43,44)45)33-28-34-27(35-29(39)36-28)32-13-5-8-15(9-6-13)49(40,41)42/h1-12,31H,30H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,32,33,34,35,36,39)
Standard InChI Key: UITSQIUNFNIVPY-UHFFFAOYSA-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: 755.73 | Molecular Weight (Monoisotopic): 755.0410 | AlogP: 2.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 318.26 | Molecular Species: ACID | HBA: 16 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -4.64 | CX Basic pKa: 1.11 | CX LogP: -1.32 | CX LogD: -1.61 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.08 | Np Likeness Score: -0.55 |
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):