| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA388114
Max Phase: Preclinical
Molecular Formula: C14H17NO2
Molecular Weight: 231.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC1CC2CCC(C1)N2)c1ccccc1
Standard InChI: InChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2
Standard InChI Key: AZHSHGVBEAPALY-UHFFFAOYSA-N
Associated Targets(non-human)
Trachea 249 Activities
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: 231.29 | Molecular Weight (Monoisotopic): 231.1259 | AlogP: 2.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.02 | CX LogP: 2.15 | CX LogD: -0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.86 |
References
| 1. Chan ZY, Krishnan P, Modaresi SM, Hii LW, Mai CW, Lim WM, Leong CO, Low YY, Wong SK, Yong KT, Leong AZ, Lee MK, Ting KN, Lim KH.. (2021) Monomeric, Dimeric, and Trimeric Tropane Alkaloids from Pellacalyx saccardianus., 84 (8.0): [PMID:34342431] [10.1021/acs.jnatprod.1c00374] |
Source
Source(1):