| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4163962
Max Phase: Preclinical
Molecular Formula: C15H16N2O4S
Molecular Weight: 320.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCc3ccccn3)S[C@H]12
Standard InChI: InChI=1S/C15H16N2O4S/c1-8(18)11-13(19)17-12(15(20)21)10(22-14(11)17)6-5-9-4-2-3-7-16-9/h2-4,7-8,11,14,18H,5-6H2,1H3,(H,20,21)/t8-,11+,14-/m1/s1
Standard InChI Key: GXNVQNYXMIEQDU-FDLBOYPASA-N
Associated Targets(non-human)
Yersinia pestis 750 Activities
Staphylococcus epidermidis 22802 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: Small molecule | 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 |
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Properties
| Molecular Weight: 320.37 | Molecular Weight (Monoisotopic): 320.0831 | AlogP: 1.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.73 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.91 | CX Basic pKa: 5.54 | CX LogP: -1.52 | CX LogD: -3.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.26 |
References
| 1. Yeh CH, Walsh SI, Craney A, Tabor MG, Voica AF, Adhikary R, Morris SE, Romesberg FE.. (2018) Optimization of a β-Lactam Scaffold for Antibacterial Activity via the Inhibition of Bacterial Type I Signal Peptidase., 9 (4): [PMID:29670704] [10.1021/acsmedchemlett.8b00064] |
Source
Source(1):