| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288146
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N4O3
Molecular Weight: 369.21
Associated Items:
Representations
Canonical SMILES: CCn1nc(C)cc1C(=O)/C(=N/Nc1ccc(Cl)c(Cl)c1)C(=O)O
Standard InChI: InChI=1S/C15H14Cl2N4O3/c1-3-21-12(6-8(2)20-21)14(22)13(15(23)24)19-18-9-4-5-10(16)11(17)7-9/h4-7,18H,3H2,1-2H3,(H,23,24)/b19-13-
Standard InChI Key: VDGOFTOUWQUVGK-UYRXBGFRSA-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: 369.21 | Molecular Weight (Monoisotopic): 368.0443 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.58 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.65 | CX Basic pKa: 1.70 | CX LogP: 3.58 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: -1.81 |
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):