ID: ALA2035305
Chembl Id: CHEMBL2035305
Cas Number: 51579-21-6
PubChem CID: 2797425
Max Phase: Preclinical
Molecular Formula: C11H13NO5
Molecular Weight: 239.23
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-(2,6-Dimethoxybenzamido)Acetic Acid | Glycine, N-(2,6-dimethoxybenzoyl)-|51579-21-6|Oprea1_236401|CHEMBL2035305|DTXSID30383914|AKOS000160755|2-(2,6-Dimethoxybenzamido)Acetic Acid
Canonical SMILES: COc1cccc(OC)c1C(=O)NCC(=O)O
Standard InChI: InChI=1S/C11H13NO5/c1-16-7-4-3-5-8(17-2)10(7)11(15)12-6-9(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
Standard InChI Key: QVMMNMPLSVFWOW-UHFFFAOYSA-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: 239.23 | Molecular Weight (Monoisotopic): 239.0794 | AlogP: 0.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.25 | CX Basic pKa: ┄ | CX LogP: 0.21 | CX LogD: -3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -0.43 |
| 1. Zervosen A, Bouillez A, Herman A, Amoroso A, Joris B, Sauvage E, Charlier P, Luxen A.. (2012) Synthesis and evaluation of boronic acids as inhibitors of Penicillin Binding Proteins of classes A, B and C., 20 (12): [PMID:22579615] [10.1016/j.bmc.2012.04.018] |
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