| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268517
Max Phase: Preclinical
Molecular Formula: C24H22N4O6S2
Molecular Weight: 526.60
Associated Items:
Representations
Canonical SMILES: O=c1c(OCCO)c(SSc2cnn(-c3ccccc3)c(=O)c2OCCO)cnn1-c1ccccc1
Standard InChI: InChI=1S/C24H22N4O6S2/c29-11-13-33-21-19(15-25-27(23(21)31)17-7-3-1-4-8-17)35-36-20-16-26-28(18-9-5-2-6-10-18)24(32)22(20)34-14-12-30/h1-10,15-16,29-30H,11-14H2
Standard InChI Key: AIRRJLIBTOBZFL-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: 526.60 | Molecular Weight (Monoisotopic): 526.0981 | AlogP: 2.32 | #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: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.48 |
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):