| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA151078
Max Phase: Preclinical
Molecular Formula: C23H40N4O4
Molecular Weight: 436.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN
Standard InChI: InChI=1S/C23H40N4O4/c1-2-7-22(29)27-21(18-19-8-10-20(28)11-9-19)23(30)26-15-6-17-31-16-4-3-13-25-14-5-12-24/h8-11,21,25,28H,2-7,12-18,24H2,1H3,(H,26,30)(H,27,29)
Standard InChI Key: PCIHIYSOLRSXBK-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: 436.60 | Molecular Weight (Monoisotopic): 436.3050 | AlogP: 1.46 | #Rotatable Bonds: 18 |
| Polar Surface Area: 125.71 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 10.43 | CX LogP: -0.35 | CX LogD: -2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.14 |
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):