ID: ALA4520276
Chembl Id: CHEMBL4520276
PubChem CID: 155542046
Max Phase: Preclinical
Molecular Formula: C17H16N2O7
Molecular Weight: 360.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N[C@H](Cc1ccc(OC(=O)NOC(=O)Oc2ccccc2)cc1)C(=O)O
Standard InChI: InChI=1S/C17H16N2O7/c18-14(15(20)21)10-11-6-8-13(9-7-11)24-16(22)19-26-17(23)25-12-4-2-1-3-5-12/h1-9,14H,10,18H2,(H,19,22)(H,20,21)/t14-/m1/s1
Standard InChI Key: FNIWZSDNNBYCGV-CQSZACIVSA-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: Unknown | 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: 360.32 | Molecular Weight (Monoisotopic): 360.0958 | AlogP: 1.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 137.18 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.60 | CX Basic pKa: 9.47 | CX LogP: 0.49 | CX LogD: -0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.01 |
| 1. Malico AA, Dave K, Adediran SA, Pratt RF.. (2019) Specificity of extended O-aryloxycarbonyl hydroxamates as inhibitors of a class C β-lactamase., 27 (7): [PMID:30792103] [10.1016/j.bmc.2019.02.023] |
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