| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275354
Max Phase: Preclinical
Molecular Formula: C21H28N2O2S2
Molecular Weight: 404.60
Associated Items:
Representations
Canonical SMILES: CCSSc1ccccc1C(=O)NCC(=O)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C21H28N2O2S2/c1-2-26-27-18-6-4-3-5-17(18)20(25)22-13-19(24)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,2,7-13H2,1H3,(H,22,25)(H,23,24)
Standard InChI Key: AOOIETZCTPWLJR-UHFFFAOYSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 404.60 | Molecular Weight (Monoisotopic): 404.1592 | AlogP: 4.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.00 |
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):