ID: ALA1800866
Chembl Id: CHEMBL1800866
PubChem CID: 24855899
Max Phase: Preclinical
Molecular Formula: C13H22N4O5S
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
Standard InChI: InChI=1S/C13H22N4O5S/c1-15-6-2-3-9(4-7-15)14-13(19)16-8-5-10-11(16)12(18)17(10)23(20,21)22/h9-11H,2-8H2,1H3,(H,14,19)(H,20,21,22)/t9-,10+,11-/m0/s1
Standard InChI Key: JOWGTMXDVNCZKJ-AXFHLTTASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.41 | Molecular Weight (Monoisotopic): 346.1311 | AlogP: -0.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.26 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.62 | CX Basic pKa: 9.06 | CX LogP: -3.14 | CX LogD: -3.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.74 |
| 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] |
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