| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290303
Max Phase: Preclinical
Molecular Formula: C26H26N8O4S2
Molecular Weight: 578.68
Associated Items:
Representations
Canonical SMILES: CCOc1c(SSc2cnn(-c3cccc(C(=N)N)c3)c(=O)c2OCC)cnn(-c2cccc(C(=N)N)c2)c1=O
Standard InChI: InChI=1S/C26H26N8O4S2/c1-3-37-21-19(13-31-33(25(21)35)17-9-5-7-15(11-17)23(27)28)39-40-20-14-32-34(26(36)22(20)38-4-2)18-10-6-8-16(12-18)24(29)30/h5-14H,3-4H2,1-2H3,(H3,27,28)(H3,29,30)
Standard InChI Key: GPZCKDUAGIMWAT-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: 578.68 | Molecular Weight (Monoisotopic): 578.1518 | AlogP: 2.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 187.98 | Molecular Species: BASE | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.28 | CX LogP: 1.62 | CX LogD: -3.15 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.12 | 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):