| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA452148
Max Phase: Preclinical
Molecular Formula: C16H12ClNO3
Molecular Weight: 266.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2c3c1c1cc4c(cc1c[n+]3CC2)OCO4.[Cl-]
Standard InChI: InChI=1S/C16H11NO3.ClH/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17;/h1-2,5-7H,3-4,8H2;1H
Standard InChI Key: BLNKZBSTCJCUHZ-UHFFFAOYSA-N
Associated Targets(non-human)
Rhodococcus fascians 54 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: 266.28 | Molecular Weight (Monoisotopic): 266.0812 | AlogP: 2.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 42.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: | CX LogP: -1.82 | CX LogD: -1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 1.75 |
References
| 1. Evidente A, Randazzo G, Surico G, Lavermicocca P, Arrigoni O. (1985) Degradation of Lycorine by Pseudomonas Species Strain ITM 311, 48 (4): [10.1021/np50040a008] |
| 2. 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):