| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196429
Max Phase: Preclinical
Molecular Formula: C21H27ClFN3O3
Molecular Weight: 387.46
Associated Items:
Representations
Canonical SMILES: Cc1c(N2CCC(N)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
Standard InChI: InChI=1S/C21H26FN3O3.ClH/c1-11-17-13(19(26)14(20(27)28)9-25(17)12-4-5-12)8-15(22)18(11)24-7-6-16(23)21(2,3)10-24;/h8-9,12,16H,4-7,10,23H2,1-3H3,(H,27,28);1H
Standard InChI Key: DFLLYSUNLAPOQH-UHFFFAOYSA-N
Associated Targets(non-human)
Streptococcus pneumoniae 31063 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: 387.46 | Molecular Weight (Monoisotopic): 387.1958 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.56 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.67 | CX Basic pKa: 9.58 | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.85 | Np Likeness Score: -0.14 |
References
| 1. Bhawsar S, Joshi S, Deshpande P, Yeole R, Bhagwat S, Patel M.. (2022) WCK 1152, WCK 1153: Discovery and structure activity relationship for the treatment of resistant pneumococcal and staphylococcal respiratory infections., 63 [PMID:35276361] [10.1016/j.bmcl.2022.128665] |
Source
Source(1):