| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326994
Max Phase: Preclinical
Molecular Formula: C20H10Br2O5
Molecular Weight: 490.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2cc(O)c(Br)cc12
Standard InChI: InChI=1S/C20H10Br2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,23H,(H,25,26)
Standard InChI Key: GIJNFKWSCFIBSJ-UHFFFAOYSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 27 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: 490.10 | Molecular Weight (Monoisotopic): 487.8895 | AlogP: 5.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 2.44 | CX LogP: 4.40 | CX LogD: -0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: 0.51 |
References
| 1. Mihalyi A, Jamshidi S, Slikas J, Bugg TD.. (2014) Identification of novel inhibitors of phospho-MurNAc-pentapeptide translocase MraY from library screening: Isoquinoline alkaloid michellamine B and xanthene dye phloxine B., 22 (17): [PMID:25127465] [10.1016/j.bmc.2014.07.035] |
Source
Source(1):