| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA281317
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O6S
Molecular Weight: 451.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1[S+]([O-])C(C)(C)[C@@H]2C(=O)O
Standard InChI: InChI=1S/C19H18ClN3O6S/c1-8-11(12(22-29-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)30(28)17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-,30?/m1/s1
Standard InChI Key: IIVFKZIJLAWXCY-CDUSLDLUSA-N
Associated Targets(non-human)
Beta-lactamase OXA-9 15 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: 451.89 | Molecular Weight (Monoisotopic): 451.0605 | AlogP: 1.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 135.80 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: -2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.61 |
References
| 1. Blanpain PC, Nagy JB, Laurent GH, Durant FV.. (1980) A multifaceted approach to the study of the side-chain conformation in beta-lactamase-resistant penicillins., 23 (12): [PMID:6969804] [10.1021/jm00186a002] |
Source
Source(1):