| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2047234
Max Phase: Preclinical
Molecular Formula: C25H30N2O8S
Molecular Weight: 428.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C23H28N2O4S.C2H2O4/c1-29-18-6-4-16(5-7-18)22(27)17-8-11-24(12-9-17)19-15-25(13-10-20(19)26)23(28)21-3-2-14-30-21;3-1(4)2(5)6/h2-7,14,17,19-20,26H,8-13,15H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1
Standard InChI Key: PGNJQKHFHXVREE-GZJHNZOKSA-N
Associated Targets(Human)
Vesicular acetylcholine transporter 269 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 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: 428.55 | Molecular Weight (Monoisotopic): 428.1770 | AlogP: 2.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.14 | CX LogP: 2.19 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -1.01 |
References
| 1. Tu Z, Wang W, Cui J, Zhang X, Lu X, Xu J, Parsons SM.. (2012) Synthesis and evaluation of in vitro bioactivity for vesicular acetylcholine transporter inhibitors containing two carbonyl groups., 20 (14): [PMID:22739089] [10.1016/j.bmc.2012.05.045] |
Source
Source(1):