| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1288745
Max Phase: Preclinical
Molecular Formula: C11H9NO4
Molecular Weight: 219.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]cc(C(=O)C(=O)O)c2c1
Standard InChI: InChI=1S/C11H9NO4/c1-16-6-2-3-9-7(4-6)8(5-12-9)10(13)11(14)15/h2-5,12H,1H3,(H,14,15)
Standard InChI Key: LLZACTPLAJXJNU-UHFFFAOYSA-N
Associated Targets(non-human)
Isocitrate lyase 219 Activities
Sortase A 641 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: 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: 219.20 | Molecular Weight (Monoisotopic): 219.0532 | AlogP: 1.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.39 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.90 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: -2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 0.02 |
References
| 1. Lee YJ, Han YR, Park W, Nam SH, Oh KB, Lee HS.. (2010) Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase., 20 (23): [PMID:21035332] [10.1016/j.bmcl.2010.10.029] |
Source
Source(1):