| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4557102
Max Phase: Preclinical
Molecular Formula: C18H16F2N2O2S
Molecular Weight: 362.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)c(F)c1)c1ccccc1
Standard InChI: InChI=1S/C18H16F2N2O2S/c1-11(12-5-3-2-4-6-12)21-18(24)22-16(23)10-17(22)25-13-7-8-14(19)15(20)9-13/h2-9,11,17H,10H2,1H3,(H,21,24)/t11-,17-/m1/s1
Standard InChI Key: HQUZRTXXHWRYCN-PIGZYNQJSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 362.40 | Molecular Weight (Monoisotopic): 362.0901 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -1.27 |
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):