ID: ALA2420943
Chembl Id: CHEMBL2420943
PubChem CID: 72163469
Max Phase: Preclinical
Molecular Formula: C13H15NO5
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N2CCCC(O)C2)c1C(=O)O
Standard InChI: InChI=1S/C13H15NO5/c15-8-3-2-6-14(7-8)10-5-1-4-9(12(16)17)11(10)13(18)19/h1,4-5,8,15H,2-3,6-7H2,(H,16,17)(H,18,19)
Standard InChI Key: ILPPMQMNZFNHOK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 265.26 | Molecular Weight (Monoisotopic): 265.0950 | AlogP: 1.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.07 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.51 | CX Basic pKa: ┄ | CX LogP: 1.17 | CX LogD: -3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.31 |
| 1. Hiraiwa Y, Morinaka A, Fukushima T, Kudo T.. (2013) Metallo-β-lactamase inhibitory activity of 3-alkyloxy and 3-amino phthalic acid derivatives and their combination effect with carbapenem., 21 (18): [PMID:23920484] [10.1016/j.bmc.2013.07.006] |
Source(1):
