| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288175
Max Phase: Preclinical
Molecular Formula: C25H24N2O5S2
Molecular Weight: 496.61
Associated Items:
Representations
Canonical SMILES: CCSSc1ccccc1C(=O)N[C@H](CC(=O)O)C(=O)Nc1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C25H24N2O5S2/c1-2-33-34-22-14-7-6-13-20(22)24(30)27-21(16-23(28)29)25(31)26-17-9-8-12-19(15-17)32-18-10-4-3-5-11-18/h3-15,21H,2,16H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t21-/m1/s1
Standard InChI Key: HVAZRPPRXHFDOB-OAQYLSRUSA-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: 496.61 | Molecular Weight (Monoisotopic): 496.1127 | AlogP: 5.45 | #Rotatable Bonds: 11 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.74 |
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):