| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266770
Max Phase: Preclinical
Molecular Formula: C23H30N2O2S2
Molecular Weight: 430.64
Associated Items:
Representations
Canonical SMILES: CSSc1ccccc1C(=O)N1CCC[C@H]1C(=O)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C23H30N2O2S2/c1-28-29-20-7-3-2-5-18(20)22(27)25-8-4-6-19(25)21(26)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h2-3,5,7,15-17,19H,4,6,8-14H2,1H3,(H,24,26)/t15?,16?,17?,19-,23?/m0/s1
Standard InChI Key: SZDBIIXJCBASSH-UVLALUNPSA-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: 430.64 | Molecular Weight (Monoisotopic): 430.1749 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.86 |
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):