| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281298
Max Phase: Preclinical
Molecular Formula: C18H26N2O2S2
Molecular Weight: 366.55
Associated Items:
Representations
Canonical SMILES: CCSSc1ccccc1C(=O)NCC(=O)NCC1CCCCC1
Standard InChI: InChI=1S/C18H26N2O2S2/c1-2-23-24-16-11-7-6-10-15(16)18(22)20-13-17(21)19-12-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,19,21)(H,20,22)
Standard InChI Key: IQJGKSHFVOHIEI-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: 366.55 | Molecular Weight (Monoisotopic): 366.1436 | AlogP: 3.87 | #Rotatable Bonds: 8 |
| 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: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.06 |
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):