| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA149296
Max Phase: Preclinical
Molecular Formula: C25H43N3O3
Molecular Weight: 433.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN
Standard InChI: InChI=1S/C25H43N3O3/c1-2-13-24(30)28-23(20-21-14-16-22(29)17-15-21)25(31)27-19-12-10-8-6-4-3-5-7-9-11-18-26/h14-17,23,29H,2-13,18-20,26H2,1H3,(H,27,31)(H,28,30)
Standard InChI Key: FQWLGYQDBDGALN-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholine receptor protein alpha chain 98 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: 433.64 | Molecular Weight (Monoisotopic): 433.3304 | AlogP: 4.20 | #Rotatable Bonds: 18 |
| Polar Surface Area: 104.45 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 10.28 | CX LogP: 3.65 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: 0.02 |
References
| 1. Stromgaard K, Brierley MJ, Andersen K, Sløk FA, Mellor IR, Usherwood PN, Krogsgaard-Larsen P, Jaroszewski JW.. (1999) Analogues of neuroactive polyamine wasp toxins that lack inner basic sites exhibit enhanced antagonism toward a muscle-type mammalian nicotinic acetylcholine receptor., 42 (25): [PMID:10602707] [10.1021/jm9903747] |
Source
Source(1):