| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA148611
Max Phase: Preclinical
Molecular Formula: C23H39N3O5
Molecular Weight: 437.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN
Standard InChI: InChI=1S/C23H39N3O5/c1-2-7-22(28)26-21(18-19-8-10-20(27)11-9-19)23(29)25-13-6-17-31-15-4-3-14-30-16-5-12-24/h8-11,21,27H,2-7,12-18,24H2,1H3,(H,25,29)(H,26,28)
Standard InChI Key: YOQQIOOBCPPRML-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: 437.58 | Molecular Weight (Monoisotopic): 437.2890 | AlogP: 1.89 | #Rotatable Bonds: 18 |
| Polar Surface Area: 122.91 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 10.23 | CX LogP: 0.14 | CX LogD: -1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.12 |
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):