| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA315230
Max Phase: Preclinical
Molecular Formula: C19H32O7
Molecular Weight: 372.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13-,14-,15-,17+,18-,19-/m0/s1
Standard InChI Key: KVSTXNJARPQHCO-ALDWRELFSA-N
Associated Targets(non-human)
Isoleucyl-tRNA synthetase 49 Activities
Staphylococcus aureus 210822 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: 372.46 | Molecular Weight (Monoisotopic): 372.2148 | AlogP: 0.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.10 | CX Basic pKa: | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 2.00 |
References
| 1. Brown P, Best DJ, Broom NJ, Cassels R, O'Hanlon PJ, Mitchell TJ, Osborne NF, Wilson JM.. (1997) The chemistry of pseudomonic acid. 18. Heterocyclic replacement of the alpha,beta-unsaturated ester: synthesis, molecular modeling, and antibacterial activity., 40 (16): [PMID:9258363] [10.1021/jm960738k] |
Source
Source(1):