| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282650
Max Phase: Preclinical
Molecular Formula: C23H22N2O3S2
Molecular Weight: 438.57
Associated Items:
Representations
Canonical SMILES: CCSSc1ccccc1C(=O)NCC(=O)Nc1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C23H22N2O3S2/c1-2-29-30-21-14-7-6-13-20(21)23(27)24-16-22(26)25-17-9-8-12-19(15-17)28-18-10-4-3-5-11-18/h3-15H,2,16H2,1H3,(H,24,27)(H,25,26)
Standard InChI Key: QSCACXQKJOBMEU-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: 438.57 | Molecular Weight (Monoisotopic): 438.1072 | AlogP: 5.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.30 |
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):