| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA304855
Max Phase: Preclinical
Molecular Formula: C8H10ClNO5S
Molecular Weight: 267.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O
Standard InChI: InChI=1S/C8H10ClNO5S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)16(8,14)15/h3-4,6H,1-2H3,(H,12,13)/t3-,4-,6+/m0/s1
Standard InChI Key: FDCNRFPOQKKBGS-RVJQKOHUSA-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: 267.69 | Molecular Weight (Monoisotopic): 266.9968 | AlogP: -0.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 91.75 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.11 | CX Basic pKa: | CX LogP: -0.25 | CX LogD: -3.71 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 0.48 |
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):