| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290944
Max Phase: Preclinical
Molecular Formula: C26H24F2N4O6S2
Molecular Weight: 590.63
Associated Items:
Representations
Canonical SMILES: O=c1c(OCCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCCO)cnn1-c1cccc(F)c1
Standard InChI: InChI=1S/C26H24F2N4O6S2/c27-17-5-1-7-19(13-17)31-25(35)23(37-11-3-9-33)21(15-29-31)39-40-22-16-30-32(20-8-2-6-18(28)14-20)26(36)24(22)38-12-4-10-34/h1-2,5-8,13-16,33-34H,3-4,9-12H2
Standard InChI Key: MHDWBPRTEIYKKX-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: 590.63 | Molecular Weight (Monoisotopic): 590.1105 | AlogP: 3.38 | #Rotatable Bonds: 13 |
| 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: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -0.69 |
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):