| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275425
Max Phase: Preclinical
Molecular Formula: C21H22O11
Molecular Weight: 450.40
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15-18,21-29H,1H3/t7-,15-,16-,17+,18+,21-/m0/s1
Standard InChI Key: FIRXIZPRZDHLER-IPGYZZKOSA-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: 450.40 | Molecular Weight (Monoisotopic): 450.1162 | AlogP: 0.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 189.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.69 | CX Basic pKa: | CX LogP: -0.46 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: 1.90 |
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):