| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA486390
Max Phase: Preclinical
Molecular Formula: C16H13NO3
Molecular Weight: 267.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc2c3c(c1)-c1cc4c(cc1CN3CC2)OCO4
Standard InChI: InChI=1S/C16H13NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-6,18H,1-2,7-8H2
Standard InChI Key: ZVNQYYNBNDBWNL-UHFFFAOYSA-N
Associated Targets(non-human)
Rhodococcus fascians 54 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: 267.28 | Molecular Weight (Monoisotopic): 267.0895 | AlogP: 2.66 | #Rotatable Bonds: 0 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: 3.14 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: 0.79 |
References
| 1. Nair JJ, Wilhelm A, Bonnet SL, van Staden J.. (2017) Antibacterial constituents of the plant family Amaryllidaceae., 27 (22): [PMID:29033234] [10.1016/j.bmcl.2017.09.052] |
Source
Source(1):