| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1800876
Max Phase: Preclinical
Molecular Formula: C12H22N4O5S
Molecular Weight: 334.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
Standard InChI: InChI=1S/C12H22N4O5S/c1-14(2)7-4-3-6-13-12(18)15-8-5-9-10(15)11(17)16(9)22(19,20)21/h9-10H,3-8H2,1-2H3,(H,13,18)(H,19,20,21)/t9-,10+/m1/s1
Standard InChI Key: KTDJIWSYHSXEQD-ZJUUUORDSA-N
Associated Targets(non-human)
Beta-lactamase 396 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: 334.40 | Molecular Weight (Monoisotopic): 334.1311 | AlogP: -0.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.26 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.15 | CX Basic pKa: 9.49 | CX LogP: -3.09 | CX LogD: -3.09 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.37 | Np Likeness Score: -0.74 |
References
| 1. Chen H, Blizzard TA, Kim S, Wu J, Young K, Park YW, Ogawa AM, Raghoobar S, Painter RE, Wisniewski D, Hairston N, Fitzgerald P, Sharma N, Scapin G, Lu J, Hermes J, Hammond ML.. (2011) Side chain SAR of bicyclic β-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712., 21 (14): [PMID:21676616] [10.1016/j.bmcl.2011.05.065] |
Source
Source(1):