| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281696
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N4O3
Molecular Weight: 397.26
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)c1cc(C)nn1CC
Standard InChI: InChI=1S/C17H18Cl2N4O3/c1-4-23-14(8-10(3)22-23)16(24)15(17(25)26-5-2)21-20-11-6-7-12(18)13(19)9-11/h6-9,20H,4-5H2,1-3H3/b21-15-
Standard InChI Key: ZUZUEMUHPMYTEF-QNGOZBTKSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 397.26 | Molecular Weight (Monoisotopic): 396.0756 | AlogP: 3.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.58 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.67 | CX Basic pKa: 1.70 | CX LogP: 4.29 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.25 | Np Likeness Score: -1.84 |
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):