| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA293384
Max Phase: Preclinical
Molecular Formula: C15H13BrN2O3S3
Molecular Weight: 445.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(=O)O
Standard InChI: InChI=1S/C15H13BrN2O3S3/c1-15(6-22-14-17-7-4-2-3-5-8(7)23-14)10(13(20)21)18-11(19)9(16)12(18)24-15/h2-5,9-10,12H,6H2,1H3,(H,20,21)/t9-,10-,12+,15-/m0/s1
Standard InChI Key: WOFAABWEQYFPBT-JOXOIDLHSA-N
Associated Targets(non-human)
Beta-lactamase 1 50 Activities
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 |
|---|
Properties
| Molecular Weight: 445.39 | Molecular Weight (Monoisotopic): 443.9272 | AlogP: 3.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.50 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 1.09 | CX LogP: 3.71 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.72 |
References
| 1. Danelon GO, Mata EG, Mascaretti OA, Girardini J, Marro M, Roveri OA. (1995) Synthesis and -lactamase inhibitory evaluation of novel 6-halo-2-chloromethyl-2-methylpenam-3-carboxylic acids and their sulfones and 6-halo-2-mercaptobenzothiazolylmethyl-2-methylpenam-3-carboxylic acids, 5 (17): [10.1016/0960-894X(95)00348-W] |
Source
Source(1):