| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290647
Max Phase: Preclinical
Molecular Formula: C24H20F2N4O6S2
Molecular Weight: 562.58
Associated Items:
Representations
Canonical SMILES: O=c1c(OCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCO)cnn1-c1cccc(F)c1
Standard InChI: InChI=1S/C24H20F2N4O6S2/c25-15-3-1-5-17(11-15)29-23(33)21(35-9-7-31)19(13-27-29)37-38-20-14-28-30(18-6-2-4-16(26)12-18)24(34)22(20)36-10-8-32/h1-6,11-14,31-32H,7-10H2
Standard InChI Key: ORHJVAMOFKBOJL-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: 562.58 | Molecular Weight (Monoisotopic): 562.0792 | AlogP: 2.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 128.70 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -0.77 |
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):