| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269466
Max Phase: Preclinical
Molecular Formula: C24H20F2N4O4S2
Molecular Weight: 530.58
Associated Items:
Representations
Canonical SMILES: CCOc1c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCC)cnn(-c2cccc(F)c2)c1=O
Standard InChI: InChI=1S/C24H20F2N4O4S2/c1-3-33-21-19(13-27-29(23(21)31)17-9-5-7-15(25)11-17)35-36-20-14-28-30(24(32)22(20)34-4-2)18-10-6-8-16(26)12-18/h5-14H,3-4H2,1-2H3
Standard InChI Key: PECJJOKWYQUMNW-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: 530.58 | Molecular Weight (Monoisotopic): 530.0894 | AlogP: 4.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.24 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.01 |
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):