| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286016
Max Phase: Preclinical
Molecular Formula: C16H18O9
Molecular Weight: 354.31
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@H]1O
Standard InChI: InChI=1S/C16H18O9/c17-9-4-1-8(2-5-9)3-6-11(19)25-13-12(20)10(18)7-16(24,14(13)21)15(22)23/h1-6,10,12-14,17-18,20-21,24H,7H2,(H,22,23)/b6-3+/t10-,12+,13+,14+,16-/m1/s1
Standard InChI Key: SMQXCNFYEVITHH-ADXUQXPMSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 354.31 | Molecular Weight (Monoisotopic): 354.0951 | AlogP: -1.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 164.75 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: -0.66 | CX LogD: -4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: 1.95 |
References
| 1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V.. (2021) Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents., 64 (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386] |
Source
Source(1):