| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4561359
Max Phase: Preclinical
Molecular Formula: C19H20N2O3S
Molecular Weight: 356.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S[C@H]2CC(=O)N2C(=O)N[C@H](C)c2ccccc2)cc1
Standard InChI: InChI=1S/C19H20N2O3S/c1-13(14-6-4-3-5-7-14)20-19(23)21-17(22)12-18(21)25-16-10-8-15(24-2)9-11-16/h3-11,13,18H,12H2,1-2H3,(H,20,23)/t13-,18+/m1/s1
Standard InChI Key: UFACELIHZSALPQ-ACJLOTCBSA-N
Associated Targets(non-human)
Moraxella catarrhalis 3334 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 356.45 | Molecular Weight (Monoisotopic): 356.1195 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.76 |
References
| 1. Kuskovsky R, Lloyd D, Arora K, Plotkin BJ, Green JM, Boshoff HI, Barry C, Deschamps J, Konaklieva MI.. (2019) C4-Phenylthio β-lactams: Effect of the chirality of the β-lactam ring on antimicrobial activity., 27 (20): [PMID:31474471] [10.1016/j.bmc.2019.115050] |
Source
Source(1):