| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281334
Max Phase: Preclinical
Molecular Formula: C23H34N2O2S2
Molecular Weight: 434.67
Associated Items:
Representations
Canonical SMILES: CCSSc1ccccc1C(=O)NCC(=O)N(C1CCCCC1)C1CCCCC1
Standard InChI: InChI=1S/C23H34N2O2S2/c1-2-28-29-21-16-10-9-15-20(21)23(27)24-17-22(26)25(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h9-10,15-16,18-19H,2-8,11-14,17H2,1H3,(H,24,27)
Standard InChI Key: SKOQRHUCMKOHKF-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: 434.67 | Molecular Weight (Monoisotopic): 434.2062 | AlogP: 5.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.02 |
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):