| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1253979
Max Phase: Preclinical
Molecular Formula: C20H10Cl2O5
Molecular Weight: 401.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
Standard InChI: InChI=1S/C20H10Cl2O5/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: DEKLBBNTWGKTGV-UHFFFAOYSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 27 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: 401.20 | Molecular Weight (Monoisotopic): 399.9905 | AlogP: 5.28 | #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: 3.62 | CX Basic pKa: 2.34 | CX LogP: 4.09 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 0.26 |
References
| 1. Pietrancosta N, Kessler A, Favre-Besse FC, Triballeau N, Quentin T, Giros B, El Mestikawy S, Acher FC.. (2010) Rose Bengal analogs and vesicular glutamate transporters (VGLUTs)., 18 (18): [PMID:20708942] [10.1016/j.bmc.2010.06.069] |
| 2. 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):