| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443845
Max Phase: Preclinical
Molecular Formula: C27H53N5O2
Molecular Weight: 479.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCCC1
Standard InChI: InChI=1S/C27H53N5O2/c28-16-10-19-29-17-8-9-18-30-20-11-21-31-27(34)25(22-23-12-4-3-5-13-23)32-26(33)24-14-6-1-2-7-15-24/h23-25,29-30H,1-22,28H2,(H,31,34)(H,32,33)/t25-/m0/s1
Standard InChI Key: VPTXDMQKJHWYPV-VWLOTQADSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 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: Unknown | 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: 479.75 | Molecular Weight (Monoisotopic): 479.4199 | AlogP: 3.23 | #Rotatable Bonds: 17 |
| Polar Surface Area: 108.28 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 10.79 | CX LogP: 2.51 | CX LogD: -4.00 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: -0.29 |
References
| 1. Kachel HS, Franzyk H, Mellor IR.. (2019) Philanthotoxin Analogues That Selectively Inhibit Ganglionic Nicotinic Acetylcholine Receptors with Exceptional Potency., 62 (13): [PMID:31244109] [10.1021/acs.jmedchem.9b00519] |
Source
Source(1):