| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277539
Max Phase: Preclinical
Molecular Formula: C19H20O8
Molecular Weight: 376.36
Associated Items:
Representations
Canonical SMILES: COc1c(O)c2c(c3c1O[C@@]1(O)C(C)(C)[C@H](C)O[C@@]31O)C(=O)C(C)=CC2=O
Standard InChI: InChI=1S/C19H20O8/c1-7-6-9(20)10-11(13(7)21)12-15(16(25-5)14(10)22)27-19(24)17(3,4)8(2)26-18(12,19)23/h6,8,22-24H,1-5H3/t8-,18-,19-/m0/s1
Standard InChI Key: RFLUIIWXOBEDGV-QNHKUEPCSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Molecule Features
| Natural Product: Yes | 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: 376.36 | Molecular Weight (Monoisotopic): 376.1158 | AlogP: 1.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 122.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: 1.96 |
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):