| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275369
Max Phase: Preclinical
Molecular Formula: C26H26N4O6S2
Molecular Weight: 554.65
Associated Items:
Representations
Canonical SMILES: O=c1c(OCCCO)c(SSc2cnn(-c3ccccc3)c(=O)c2OCCCO)cnn1-c1ccccc1
Standard InChI: InChI=1S/C26H26N4O6S2/c31-13-7-15-35-23-21(17-27-29(25(23)33)19-9-3-1-4-10-19)37-38-22-18-28-30(20-11-5-2-6-12-20)26(34)24(22)36-16-8-14-32/h1-6,9-12,17-18,31-32H,7-8,13-16H2
Standard InChI Key: SBPRRAQJVJQHOZ-UHFFFAOYSA-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: 554.65 | Molecular Weight (Monoisotopic): 554.1294 | AlogP: 3.10 | #Rotatable Bonds: 13 |
| Polar Surface Area: 128.70 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -0.42 |
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):