| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PEGANOLE
ID: ALA2165578
Max Phase: Preclinical
Molecular Formula: C11H12N2O
Molecular Weight: 188.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Peganole
Synonyms from Alternative Forms(1):
Canonical SMILES: OC1c2ccccc2N=C2CCCN21
Standard InChI: InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2
Standard InChI Key: RDWJAMWCGSWTQS-UHFFFAOYSA-N
Associated Targets(Human)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
HL (112 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
BCHE Cholinesterase (8742 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ache Acetylcholinesterase (12221 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Chlamydia pneumoniae (241 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 188.23 | Molecular Weight (Monoisotopic): 188.0950 | AlogP: 1.82 | #Rotatable Bonds: 0 |
| Polar Surface Area: 35.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 8.41 | CX LogP: 1.24 | CX LogD: 0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: 0.38 |
References
| 1. Brunhofer G, Fallarero A, Karlsson D, Batista-Gonzalez A, Shinde P, Gopi Mohan C, Vuorela P.. (2012) Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine., 20 (22): [PMID:23062825] [10.1016/j.bmc.2012.09.040] |
| 2. PubChem BioAssay data set, |
| 3. Karhu E, Isojärvi J, Vuorela P, Hanski L, Fallarero A.. (2017) Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy., 80 (10): [PMID:29043803] [10.1021/acs.jnatprod.6b01052] |
Source
Source(2):